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

C16H16F3N — CID 175663849

IUPAC4-(2-propan-2-ylphenyl)-2-(trifluoromethyl)aniline
SMILESCC(C)c1ccccc1-c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N/c1-10(2)12-5-3-4-6-13(12)11-7-8-15(20)14(9-11)16(17,18)19/h3-10H,20H2,1-2H3
InChIKeyXJDCIHCOIBGDCD-UHFFFAOYSA-N
MW279.31 g/mol
LogP5.08
Rot. Bonds2

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

4-(2-propan-2-ylphenyl)-2-(trifluoromethyl)aniline (PubChem CID 175663849) has the molecular formula C16H16F3N and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-(2-propan-2-ylphenyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(2-propan-2-ylphenyl)-2-(trifluoromethyl)aniline
PubChem CID175663849
Molecular FormulaC16H16F3N
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC Name4-(2-propan-2-ylphenyl)-2-(trifluoromethyl)aniline
SMILESCC(C)c1ccccc1-c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N/c1-10(2)12-5-3-4-6-13(12)11-7-8-15(20)14(9-11)16(17,18)19/h3-10H,20H2,1-2H3
InChIKeyXJDCIHCOIBGDCD-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

4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline
CID 118805901
4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 161352173
4-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 50994110
3-(2-propan-2-ylphenyl)-8-(trifluoromethyl)quinoline
CID 141120013
2-[4-fluoro-3-(trifluoromethyl)phenyl]aniline
CID 107289630
3,6-bis[3,5-bis(2-propan-2-ylphenyl)phenyl]-9-[2-(trifluoromethyl)phenyl]carbazole
CID 169284860
5-amino-2-[4-amino-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzenesulfonic acid
CID 87764572
4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzaldehyde
CID 175663857
1-[2-[4-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 54911995
2-methyl-4-(2-propan-2-ylphenyl)phenol
CID 22438316
ethane;1-phenyl-2-propan-2-ylbenzene
CID 161308506
5-(2,6-dimethylphenyl)-2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene
CID 177292062

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-ylphenyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(2-propan-2-ylphenyl)-2-(trifluoromethyl)aniline (CID 175663849) is 4-(2-propan-2-ylphenyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(2-propan-2-ylphenyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(2-propan-2-ylphenyl)-2-(trifluoromethyl)aniline is CC(C)c1ccccc1-c1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-propan-2-ylphenyl)-2-(trifluoromethyl)aniline?
The InChIKey is XJDCIHCOIBGDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N/c1-10(2)12-5-3-4-6-13(12)11-7-8-15(20)14(9-11)16(17,18)19/h3-10H,20H2,1-2H3.
What are the key properties of 4-(2-propan-2-ylphenyl)-2-(trifluoromethyl)aniline?
4-(2-propan-2-ylphenyl)-2-(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 4-(2-propan-2-ylphenyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 175663849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).