4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline

C13H14BrF6N — CID 116534532

IUPAC4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline
SMILESCC(CCCC(F)(F)F)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H14BrF6N/c1-8(3-2-6-12(15,16)17)21-11-5-4-9(14)7-10(11)13(18,19)20/h4-5,7-8,21H,2-3,6H2,1H3
InChIKeyXPAMDESVENBWGY-UHFFFAOYSA-N
MW378.15 g/mol
LogP6.00
Rot. Bonds5

About 4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline

4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline (PubChem CID 116534532) has the molecular formula C13H14BrF6N and a molecular weight of 378.15 g/mol. Its IUPAC name is 4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline
PubChem CID116534532
Molecular FormulaC13H14BrF6N
Molecular Weight378.15 g/mol
Exact Mass377.02
IUPAC Name4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline
SMILESCC(CCCC(F)(F)F)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H14BrF6N/c1-8(3-2-6-12(15,16)17)21-11-5-4-9(14)7-10(11)13(18,19)20/h4-5,7-8,21H,2-3,6H2,1H3
InChIKeyXPAMDESVENBWGY-UHFFFAOYSA-N
XLogP6.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.15
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)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-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide
CID 77027358
4-bromo-2,6-difluoro-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534853
2-methyl-N-(6,6,6-trifluorohexan-2-yl)-5-(trifluoromethyl)aniline
CID 116534878
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol
CID 65485566
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid
CID 65484577
4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-(trifluoromethyl)aniline
CID 65485763
4-bromo-N-[1-(4-bromothiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 107354244
2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 103412151
3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
CID 116534457
ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate
CID 83035937

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline (CID 116534532) is 4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline is CC(CCCC(F)(F)F)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline?
The InChIKey is XPAMDESVENBWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF6N/c1-8(3-2-6-12(15,16)17)21-11-5-4-9(14)7-10(11)13(18,19)20/h4-5,7-8,21H,2-3,6H2,1H3.
What are the key properties of 4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline?
4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline has a molecular weight of 378.15 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 116534532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).