2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline

C13H17ClF3N — CID 43121811

IUPAC2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline
SMILESCCCC(C)CNc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H17ClF3N/c1-3-5-9(2)8-18-12-10(13(15,16)17)6-4-7-11(12)14/h4,6-7,9,18H,3,5,8H2,1-2H3
InChIKeyKZPNRYONVSWSNL-UHFFFAOYSA-N
MW279.73 g/mol
LogP5.21
Rot. Bonds5

About 2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline

2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline (PubChem CID 43121811) has the molecular formula C13H17ClF3N and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline
PubChem CID43121811
Molecular FormulaC13H17ClF3N
Molecular Weight279.73 g/mol
Exact Mass279.10
IUPAC Name2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline
SMILESCCCC(C)CNc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H17ClF3N/c1-3-5-9(2)8-18-12-10(13(15,16)17)6-4-7-11(12)14/h4,6-7,9,18H,3,5,8H2,1-2H3
InChIKeyKZPNRYONVSWSNL-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.73
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-N-(2-phenylpropyl)-6-(trifluoromethyl)aniline
CID 43121812
2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline
CID 81094009
1-[2-chloro-6-(trifluoromethyl)anilino]-3-ethoxypropan-2-ol
CID 63931718
(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine
CID 171227154
(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207579
3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol
CID 81414844
2,6-dibromo-N-(2-methylpentyl)aniline
CID 107597227
2,4,6-trichloro-N-(2-methylpentyl)aniline
CID 43126426
1-[2-chloro-6-(trifluoromethyl)anilino]-3-pyrazol-1-ylpropan-2-ol
CID 60899820
N-[2-chloro-6-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79204589
methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
CID 79629134
2,6-dimethyl-N-(2-methylpentyl)aniline;molecular hydrogen
CID 155692558

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline (CID 43121811) is 2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline is CCCC(C)CNc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline?
The InChIKey is KZPNRYONVSWSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N/c1-3-5-9(2)8-18-12-10(13(15,16)17)6-4-7-11(12)14/h4,6-7,9,18H,3,5,8H2,1-2H3.
What are the key properties of 2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline?
2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline has a molecular weight of 279.73 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylpentyl)-6-(trifluoromethyl)aniline is sourced from PubChem (CID 43121811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).