2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline

C16H16F3N — CID 175665536

IUPAC2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline
SMILESCC(C)c1cccc(-c2cc(C(F)(F)F)ccc2N)c1
InChIInChI=1S/C16H16F3N/c1-10(2)11-4-3-5-12(8-11)14-9-13(16(17,18)19)6-7-15(14)20/h3-10H,20H2,1-2H3
InChIKeyYSTJFRNOFUNUJQ-UHFFFAOYSA-N
MW279.31 g/mol
LogP5.08
Rot. Bonds2

About 2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline

2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline (PubChem CID 175665536) has the molecular formula C16H16F3N and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline
PubChem CID175665536
Molecular FormulaC16H16F3N
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC Name2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline
SMILESCC(C)c1cccc(-c2cc(C(F)(F)F)ccc2N)c1
InChIInChI=1S/C16H16F3N/c1-10(2)11-4-3-5-12(8-11)14-9-13(16(17,18)19)6-7-15(14)20/h3-10H,20H2,1-2H3
InChIKeyYSTJFRNOFUNUJQ-UHFFFAOYSA-N
XLogP5.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.31
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methanol
CID 66837706
4-tert-butyl-2-(3-tert-butylphenyl)aniline
CID 66813837
2-(3-propan-2-ylphenyl)-5-(2,2,2-trifluoroethoxy)aniline
CID 172674959
4-tert-butyl-2-methyl-1-(3-propan-2-ylphenyl)benzene
CID 165380290
2-(4-ethylsulfanylphenyl)-4-(trifluoromethyl)aniline
CID 69434622
2-methyl-6-(3-propan-2-ylphenyl)aniline
CID 172649943
1-fluoro-2-(3-propan-2-ylphenyl)benzene
CID 20871867
4-methyl-3-(3-propan-2-ylphenyl)aniline
CID 175665580
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
1-methyl-2-(3-methylphenyl)-4-(trifluoromethyl)benzene
CID 91161720
1-phenyl-3-propan-2-yl-5-(trifluoromethyl)benzene
CID 167251693
2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)aniline
CID 167459732

Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline (CID 175665536) is 2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline is CC(C)c1cccc(-c2cc(C(F)(F)F)ccc2N)c1.
What is the InChIKey of 2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline?
The InChIKey is YSTJFRNOFUNUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N/c1-10(2)11-4-3-5-12(8-11)14-9-13(16(17,18)19)6-7-15(14)20/h3-10H,20H2,1-2H3.
What are the key properties of 2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline?
2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline has a molecular weight of 279.31 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-ylphenyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 175665536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).