N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline

C16H15F4N — CID 63463408

IUPACN-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline
SMILESCc1ccc(CNc2cc(C(F)(F)F)ccc2F)cc1C
InChIInChI=1S/C16H15F4N/c1-10-3-4-12(7-11(10)2)9-21-15-8-13(16(18,19)20)5-6-14(15)17/h3-8,21H,9H2,1-2H3
InChIKeyJWYOMMWGPIBONO-UHFFFAOYSA-N
MW297.30 g/mol
LogP5.07
Rot. Bonds3

About N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline

N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline (PubChem CID 63463408) has the molecular formula C16H15F4N and a molecular weight of 297.30 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline
PubChem CID63463408
Molecular FormulaC16H15F4N
Molecular Weight297.30 g/mol
Exact Mass297.11
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline
SMILESCc1ccc(CNc2cc(C(F)(F)F)ccc2F)cc1C
InChIInChI=1S/C16H15F4N/c1-10-3-4-12(7-11(10)2)9-21-15-8-13(16(18,19)20)5-6-14(15)17/h3-8,21H,9H2,1-2H3
InChIKeyJWYOMMWGPIBONO-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.30
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 63417776
N-[(3-bromophenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline
CID 63463412
2,5-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 29274559
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 63036476
2-methyl-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)aniline
CID 66478762
2,4,5-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 62815004
2,5-difluoro-N-[(4-fluoro-3-methylphenyl)methyl]-4-methylaniline
CID 103585043
2-fluoro-N-[(2-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 63036121
2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511612
2-fluoro-N-prop-2-ynyl-5-(trifluoromethyl)aniline
CID 63036318
4-fluoro-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 29299136
N-[2-fluoro-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 17376520

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline (CID 63463408) is N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline is Cc1ccc(CNc2cc(C(F)(F)F)ccc2F)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline?
The InChIKey is JWYOMMWGPIBONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N/c1-10-3-4-12(7-11(10)2)9-21-15-8-13(16(18,19)20)5-6-14(15)17/h3-8,21H,9H2,1-2H3.
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline?
N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline has a molecular weight of 297.30 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 63463408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).