3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline

C16H15ClF3N — CID 43107164

IUPAC3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCc1ccc(NC(C)c2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C16H15ClF3N/c1-10-6-7-14(9-15(10)17)21-11(2)12-4-3-5-13(8-12)16(18,19)20/h3-9,11,21H,1-2H3
InChIKeyJQOGIFGKOCXNBL-UHFFFAOYSA-N
MW313.75 g/mol
LogP5.84
Rot. Bonds3

About 3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline

3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline (PubChem CID 43107164) has the molecular formula C16H15ClF3N and a molecular weight of 313.75 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
PubChem CID43107164
Molecular FormulaC16H15ClF3N
Molecular Weight313.75 g/mol
Exact Mass313.08
IUPAC Name3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCc1ccc(NC(C)c2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C16H15ClF3N/c1-10-6-7-14(9-15(10)17)21-11(2)12-4-3-5-13(8-12)16(18,19)20/h3-9,11,21H,1-2H3
InChIKeyJQOGIFGKOCXNBL-UHFFFAOYSA-N
XLogP5.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.75
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-chloro-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 43094249
4-bromo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 43110480
N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-(trifluoromethyl)aniline
CID 83058691
[(3-chloro-4-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105301346
3,4-dimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]aniline
CID 43107070
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 124574091
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline
CID 43107503
3-[1-[4-(trifluoromethyl)anilino]ethyl]aniline
CID 62649270
N-[1-(3-fluorophenyl)ethyl]-2-methyl-5-(trifluoromethyl)aniline
CID 66479729
N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108969164
3,4-dichloro-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43096359
N-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 82710637

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
The IUPAC name of 3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline (CID 43107164) is 3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
The canonical SMILES for 3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline is Cc1ccc(NC(C)c2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
The InChIKey is JQOGIFGKOCXNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N/c1-10-6-7-14(9-15(10)17)21-11(2)12-4-3-5-13(8-12)16(18,19)20/h3-9,11,21H,1-2H3.
What are the key properties of 3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline has a molecular weight of 313.75 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline is sourced from PubChem (CID 43107164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).