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

C12H17F3N2 — CID 113498113

IUPAC1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine
SMILESCCC(N)CCNc1ccccc1C(F)(F)F
InChIInChI=1S/C12H17F3N2/c1-2-9(16)7-8-17-11-6-4-3-5-10(11)12(13,14)15/h3-6,9,17H,2,7-8,16H2,1H3
InChIKeyCEEQCIIGBOXIJX-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.24
Rot. Bonds5

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

1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine (PubChem CID 113498113) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine
PubChem CID113498113
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine
SMILESCCC(N)CCNc1ccccc1C(F)(F)F
InChIInChI=1S/C12H17F3N2/c1-2-9(16)7-8-17-11-6-4-3-5-10(11)12(13,14)15/h3-6,9,17H,2,7-8,16H2,1H3
InChIKeyCEEQCIIGBOXIJX-UHFFFAOYSA-N
XLogP3.24
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine
CID 106244540
N-(5-methylhexyl)-2-(trifluoromethyl)aniline
CID 115326059
1-[2-(trifluoromethyl)anilino]butan-2-ol
CID 60887085
2-N,2-N-dimethyl-1-N-[2-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 62315286
3-ethyl-1-[2-(trifluoromethyl)anilino]pentan-2-ol
CID 106287816
N-(3-propoxypropyl)-2-(trifluoromethyl)aniline
CID 82944074
N-(6-chlorohexyl)-2-(trifluoromethyl)aniline
CID 107846141
N-(5-chloropentyl)-2-(trifluoromethyl)aniline
CID 107320506
N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(trifluoromethyl)aniline
CID 61492201
N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 62312600
(2S)-2-amino-3-methyl-N-[2-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 52986036
3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81067136

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine?
The IUPAC name of 1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine (CID 113498113) is 1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine.
What is the SMILES notation for 1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine?
The canonical SMILES for 1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine is CCC(N)CCNc1ccccc1C(F)(F)F.
What is the InChIKey of 1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine?
The InChIKey is CEEQCIIGBOXIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-2-9(16)7-8-17-11-6-4-3-5-10(11)12(13,14)15/h3-6,9,17H,2,7-8,16H2,1H3.
What are the key properties of 1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine?
1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine has a molecular weight of 246.28 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine is sourced from PubChem (CID 113498113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).