2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine

C14H21F3N2 — CID 20848457

IUPAC2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine
SMILESCCCCC(N)C(CN)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H21F3N2/c1-2-3-8-13(19)11(9-18)10-6-4-5-7-12(10)14(15,16)17/h4-7,11,13H,2-3,8-9,18-19H2,1H3
InChIKeyVDGIFDDBJXEGOV-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.27
Rot. Bonds6

About 2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine

2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine (PubChem CID 20848457) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine
PubChem CID20848457
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine
SMILESCCCCC(N)C(CN)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H21F3N2/c1-2-3-8-13(19)11(9-18)10-6-4-5-7-12(10)14(15,16)17/h4-7,11,13H,2-3,8-9,18-19H2,1H3
InChIKeyVDGIFDDBJXEGOV-UHFFFAOYSA-N
XLogP3.27
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[2-(trifluoromethyl)phenyl]propane-1,3-diamine
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(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
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1-[2-(trifluoromethyl)phenyl]nonan-1-ol
CID 65148219
2-(aminomethyl)-1-[2-(trifluoromethyl)phenyl]pentan-1-ol
CID 79411718
[2-ethyl-1-[2-(trifluoromethyl)phenyl]hexyl]hydrazine
CID 105304814
2-pentylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 107763171
2-[2-(trifluoromethyl)phenyl]hexanoyl chloride
CID 58351069
(1S)-2-amino-1-[2-(trifluoromethyl)phenyl]ethanol
CID 40787149
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine (CID 20848457) is 2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine is CCCCC(N)C(CN)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine?
The InChIKey is VDGIFDDBJXEGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2/c1-2-3-8-13(19)11(9-18)10-6-4-5-7-12(10)14(15,16)17/h4-7,11,13H,2-3,8-9,18-19H2,1H3.
What are the key properties of 2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine?
2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine has a molecular weight of 274.33 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]heptane-1,3-diamine is sourced from PubChem (CID 20848457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).