3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline

C21H26F3N — CID 171714685

IUPAC3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCC(C)(C)c1cc(Nc2ccc(C(F)(F)F)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C21H26F3N/c1-19(2,3)15-11-16(20(4,5)6)13-18(12-15)25-17-9-7-14(8-10-17)21(22,23)24/h7-13,25H,1-6H3
InChIKeyCGTHDPQTPULIAA-UHFFFAOYSA-N
MW349.44 g/mol
LogP7.04
Rot. Bonds2

About 3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline

3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 171714685) has the molecular formula C21H26F3N and a molecular weight of 349.44 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID171714685
Molecular FormulaC21H26F3N
Molecular Weight349.44 g/mol
Exact Mass349.20
IUPAC Name3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCC(C)(C)c1cc(Nc2ccc(C(F)(F)F)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C21H26F3N/c1-19(2,3)15-11-16(20(4,5)6)13-18(12-15)25-17-9-7-14(8-10-17)21(22,23)24/h7-13,25H,1-6H3
InChIKeyCGTHDPQTPULIAA-UHFFFAOYSA-N
XLogP7.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.44
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4'-Dioctyldiphenylamine
CID 7569
4,4'-Bis(1,1,3,3-tetramethylbutyl)diphenylamine
CID 85069
N-(3-Methylphenyl)aniline
CID 14569
Benzenamine, 4-(1-methyl-1-phenylethyl)-N-[4-(1-methyl-1-phenylethyl)phenyl]-
CID 82343
1,2-Dihydro-2,2,4-trimethyl-6-phenylquinoline
CID 77098
N-Phenyl-p-toluidine
CID 12109
Benzenamine, 4-methyl-N-(4-methylphenyl)-
CID 69293
3-(Trifluoromethyl)-N-phenylaniline
CID 7548
(2,4,4-Trimethylpentyl)-N-phenyl-1-naphthylamine
CID 121494093
4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 345432
4-Octyl-N-phenylaniline
CID 61335
Benzenamine, ar-nonyl-N-(nonylphenyl)-
CID 22168299

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline (CID 171714685) is 3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline is CC(C)(C)c1cc(Nc2ccc(C(F)(F)F)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is CGTHDPQTPULIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N/c1-19(2,3)15-11-16(20(4,5)6)13-18(12-15)25-17-9-7-14(8-10-17)21(22,23)24/h7-13,25H,1-6H3.
What are the key properties of 3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline?
3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 349.44 g/mol, XLogP of 7.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 171714685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).