2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline

C16H15ClF3N — CID 63442300

IUPAC2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline
SMILESCCc1ccccc1CNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H15ClF3N/c1-2-11-5-3-4-6-12(11)10-21-15-8-7-13(9-14(15)17)16(18,19)20/h3-9,21H,2,10H2,1H3
InChIKeySXMSWLGLESJXBR-UHFFFAOYSA-N
MW313.75 g/mol
LogP5.53
Rot. Bonds4

About 2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline

2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 63442300) has the molecular formula C16H15ClF3N and a molecular weight of 313.75 g/mol. Its IUPAC name is 2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline
PubChem CID63442300
Molecular FormulaC16H15ClF3N
Molecular Weight313.75 g/mol
Exact Mass313.08
IUPAC Name2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline
SMILESCCc1ccccc1CNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H15ClF3N/c1-2-11-5-3-4-6-12(11)10-21-15-8-7-13(9-14(15)17)16(18,19)20/h3-9,21H,2,10H2,1H3
InChIKeySXMSWLGLESJXBR-UHFFFAOYSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.75
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
CID 64680342
2-chloro-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 43714578
4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423431
2-chloro-N-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)aniline
CID 29285978
2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727
[4-[[2-chloro-4-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115969616
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]pentan-3-ol
CID 114493143
2-chloro-N-(2-methylbutyl)-4-(trifluoromethyl)aniline
CID 43714527
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 107445058
3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
CID 79623354
2-ethyl-N-[(2-ethylphenyl)methyl]aniline
CID 55197677

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline (CID 63442300) is 2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline is CCc1ccccc1CNc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is SXMSWLGLESJXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N/c1-2-11-5-3-4-6-12(11)10-21-15-8-7-13(9-14(15)17)16(18,19)20/h3-9,21H,2,10H2,1H3.
What are the key properties of 2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline?
2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 313.75 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 63442300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).