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

C15H12ClF4N — CID 63423206

IUPAC4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1cc(F)ccc1CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H12ClF4N/c1-9-6-11(17)3-2-10(9)8-21-12-4-5-14(16)13(7-12)15(18,19)20/h2-7,21H,8H2,1H3
InChIKeyKMVOHMXTCVNJHX-UHFFFAOYSA-N
MW317.71 g/mol
LogP5.42
Rot. Bonds3

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

4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 63423206) has the molecular formula C15H12ClF4N and a molecular weight of 317.71 g/mol. Its IUPAC name is 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline
PubChem CID63423206
Molecular FormulaC15H12ClF4N
Molecular Weight317.71 g/mol
Exact Mass317.06
IUPAC Name4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1cc(F)ccc1CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H12ClF4N/c1-9-6-11(17)3-2-10(9)8-21-12-4-5-14(16)13(7-12)15(18,19)20/h2-7,21H,8H2,1H3
InChIKeyKMVOHMXTCVNJHX-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.71
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 114841520
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzene-1,3-diol
CID 43245798
2-chloro-5-[(4-fluoro-2-methylphenyl)methylamino]-N-methylbenzamide
CID 62134778
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63645341
4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423431
3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63448864
4-chloro-N-[(2,3-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43245776
N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline
CID 43245814
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445564
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline
CID 82864156
N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 28555155
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline
CID 63451154

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline (CID 63423206) is 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline is Cc1cc(F)ccc1CNc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is KMVOHMXTCVNJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4N/c1-9-6-11(17)3-2-10(9)8-21-12-4-5-14(16)13(7-12)15(18,19)20/h2-7,21H,8H2,1H3.
What are the key properties of 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline?
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 317.71 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 63423206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).