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12-(Trifluoromethyl)tricosane-1,23-diamine

PubChem CID
139712399
Structure
12-(Trifluoromethyl)tricosane-1,23-diamine_small.png
Molecular Formula
Synonyms
  • GFZPCXURLFGHGD-UHFFFAOYSA-N
  • 12-(Trifluoromethyl)tricosane-1,23-diamine
Molecular Weight
422.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-12-05
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
12-(Trifluoromethyl)tricosane-1,23-diamine.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

12-(trifluoromethyl)tricosane-1,23-diamine
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C24H49F3N2/c25-24(26,27)23(19-15-11-7-3-1-5-9-13-17-21-28)20-16-12-8-4-2-6-10-14-18-22-29/h23H,1-22,28-29H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

GFZPCXURLFGHGD-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C(CCCCCC(CCCCCCCCCCCN)C(F)(F)F)CCCCCN
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C24H49F3N2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
422.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
9.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
22
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
422.38478406 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
422.38478406 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
52 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
298
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

5 Patents

5.1 WIPO PATENTSCOPE

6 Classification

6.1 PFAS and Fluorinated Organic Compounds in PubChem

6.2 MolGenie Organic Chemistry Ontology

7 Information Sources

CONTENTS