N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline

C17H18F3N — CID 29270698

IUPACN-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCC(C)c1ccc(CNc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H18F3N/c1-12(2)14-8-6-13(7-9-14)11-21-16-5-3-4-15(10-16)17(18,19)20/h3-10,12,21H,11H2,1-2H3
InChIKeyJTLCVJBQJBKCJU-UHFFFAOYSA-N
MW293.33 g/mol
LogP5.44
Rot. Bonds4

About N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline

N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 29270698) has the molecular formula C17H18F3N and a molecular weight of 293.33 g/mol. Its IUPAC name is N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline
PubChem CID29270698
Molecular FormulaC17H18F3N
Molecular Weight293.33 g/mol
Exact Mass293.14
IUPAC NameN-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCC(C)c1ccc(CNc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H18F3N/c1-12(2)14-8-6-13(7-9-14)11-21-16-5-3-4-15(10-16)17(18,19)20/h3-10,12,21H,11H2,1-2H3
InChIKeyJTLCVJBQJBKCJU-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.33
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline (CID 29270698) is N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline is CC(C)c1ccc(CNc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is JTLCVJBQJBKCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N/c1-12(2)14-8-6-13(7-9-14)11-21-16-5-3-4-15(10-16)17(18,19)20/h3-10,12,21H,11H2,1-2H3.
What are the key properties of N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline?
N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 293.33 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 29270698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).