4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline

C11H10BrF6N — CID 115513559

IUPAC4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)CCCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF6N/c12-7-2-3-9(8(6-7)11(16,17)18)19-5-1-4-10(13,14)15/h2-3,6,19H,1,4-5H2
InChIKeyIIVXKAIJHTVRKC-UHFFFAOYSA-N
MW350.10 g/mol
LogP5.22
Rot. Bonds4

About 4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline

4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline (PubChem CID 115513559) has the molecular formula C11H10BrF6N and a molecular weight of 350.10 g/mol. Its IUPAC name is 4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
PubChem CID115513559
Molecular FormulaC11H10BrF6N
Molecular Weight350.10 g/mol
Exact Mass348.99
IUPAC Name4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)CCCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF6N/c12-7-2-3-9(8(6-7)11(16,17)18)19-5-1-4-10(13,14)15/h2-3,6,19H,1,4-5H2
InChIKeyIIVXKAIJHTVRKC-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.10
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513613
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine
CID 65483236
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
4-bromo-N-(3-phenylpropyl)-2-(trifluoromethyl)aniline
CID 60792367
4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515448
4-bromo-N-[(4-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 60790630
N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 54918575
4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline
CID 116534532
4-[[4-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 60790628
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline
CID 112588802

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline (CID 115513559) is 4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline is FC(F)(F)CCCNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline?
The InChIKey is IIVXKAIJHTVRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF6N/c12-7-2-3-9(8(6-7)11(16,17)18)19-5-1-4-10(13,14)15/h2-3,6,19H,1,4-5H2.
What are the key properties of 4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline has a molecular weight of 350.10 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 115513559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).