4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline

C16H15ClF3N — CID 63423431

IUPAC4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCCc1ccccc1CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N/c1-2-11-5-3-4-6-12(11)10-21-13-7-8-15(17)14(9-13)16(18,19)20/h3-9,21H,2,10H2,1H3
InChIKeyNBGOLDDSCIAWCW-UHFFFAOYSA-N
MW313.75 g/mol
LogP5.53
Rot. Bonds4

About 4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline

4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 63423431) has the molecular formula C16H15ClF3N and a molecular weight of 313.75 g/mol. Its IUPAC name is 4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline
PubChem CID63423431
Molecular FormulaC16H15ClF3N
Molecular Weight313.75 g/mol
Exact Mass313.08
IUPAC Name4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCCc1ccccc1CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N/c1-2-11-5-3-4-6-12(11)10-21-13-7-8-15(17)14(9-13)16(18,19)20/h3-9,21H,2,10H2,1H3
InChIKeyNBGOLDDSCIAWCW-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

4-chloro-N-[(2,3-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43245776
2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol
CID 115951042
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol
CID 43245798
4-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 114841520
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423206
N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline
CID 43245814
N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 110823807
2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline
CID 63442300
4-chloro-N-(2-methylsulfonylethyl)-3-(trifluoromethyl)aniline
CID 60721760
N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 114487520
3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445695
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63645341

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline (CID 63423431) is 4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline is CCc1ccccc1CNc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is NBGOLDDSCIAWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N/c1-2-11-5-3-4-6-12(11)10-21-13-7-8-15(17)14(9-13)16(18,19)20/h3-9,21H,2,10H2,1H3.
What are the key properties of 4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline?
4-chloro-N-[(2-ethylphenyl)methyl]-3-(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 4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 63423431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).