4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline

C16H15ClF3N — CID 43760260

IUPAC4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline
SMILESCc1cccc(C(C)Nc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N/c1-10-4-3-5-12(8-10)11(2)21-15-7-6-13(17)9-14(15)16(18,19)20/h3-9,11,21H,1-2H3
InChIKeyJXSHDYYLNPFZSH-UHFFFAOYSA-N
MW313.75 g/mol
LogP5.84
Rot. Bonds3

About 4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline

4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline (PubChem CID 43760260) has the molecular formula C16H15ClF3N and a molecular weight of 313.75 g/mol. Its IUPAC name is 4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline
PubChem CID43760260
Molecular FormulaC16H15ClF3N
Molecular Weight313.75 g/mol
Exact Mass313.08
IUPAC Name4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline
SMILESCc1cccc(C(C)Nc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N/c1-10-4-3-5-12(8-10)11(2)21-15-7-6-13(17)9-14(15)16(18,19)20/h3-9,11,21H,1-2H3
InChIKeyJXSHDYYLNPFZSH-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

N-[1-(3-bromophenyl)ethyl]-4-chloro-2-(trifluoromethyl)aniline
CID 43093498
2,4-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758710
2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 81264080
5-chloro-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 43094249
4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 107788093
4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 63990811
2-bromo-N-[1-(3-chlorophenyl)ethyl]-5-methylaniline
CID 82761850
4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline
CID 43105999
2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43784482
4-chloro-N-[1-(3-fluorophenyl)ethyl]-2-iodoaniline
CID 107632466
(1S)-N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 103991886
4-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-(trifluoromethyl)aniline
CID 83118812

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline (CID 43760260) is 4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline is Cc1cccc(C(C)Nc2ccc(Cl)cc2C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline?
The InChIKey is JXSHDYYLNPFZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N/c1-10-4-3-5-12(8-10)11(2)21-15-7-6-13(17)9-14(15)16(18,19)20/h3-9,11,21H,1-2H3.
What are the key properties of 4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline?
4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)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 4-chloro-N-[1-(3-methylphenyl)ethyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 43760260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).