2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline

C14H15BrF3N3 — CID 115511634

IUPAC2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCCCCn2ccnc2)c(Br)c1
InChIInChI=1S/C14H15BrF3N3/c15-12-9-11(14(16,17)18)3-4-13(12)20-5-1-2-7-21-8-6-19-10-21/h3-4,6,8-10,20H,1-2,5,7H2
InChIKeyALIVROZSMFQYJH-UHFFFAOYSA-N
MW362.19 g/mol
LogP4.56
Rot. Bonds6

About 2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline

2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline (PubChem CID 115511634) has the molecular formula C14H15BrF3N3 and a molecular weight of 362.19 g/mol. Its IUPAC name is 2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline
PubChem CID115511634
Molecular FormulaC14H15BrF3N3
Molecular Weight362.19 g/mol
Exact Mass361.04
IUPAC Name2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCCCCn2ccnc2)c(Br)c1
InChIInChI=1S/C14H15BrF3N3/c15-12-9-11(14(16,17)18)3-4-13(12)20-5-1-2-7-21-8-6-19-10-21/h3-4,6,8-10,20H,1-2,5,7H2
InChIKeyALIVROZSMFQYJH-UHFFFAOYSA-N
XLogP4.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2-methyl-5-(trifluoromethyl)aniline
CID 66481735
N-(4-imidazol-1-ylbutyl)-2-(trifluoromethyl)aniline
CID 62313288
3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile
CID 82796853
4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747604
2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline
CID 106214514
5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile
CID 63673453
2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide
CID 107534995
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 115511456
2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511799
4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 28994097
2-bromo-N-(2-cyclopropylethyl)-4-(trifluoromethyl)aniline
CID 113325985
N-(2-imidazol-1-ylethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 60632035

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline (CID 115511634) is 2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCCCCn2ccnc2)c(Br)c1.
What is the InChIKey of 2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline?
The InChIKey is ALIVROZSMFQYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N3/c15-12-9-11(14(16,17)18)3-4-13(12)20-5-1-2-7-21-8-6-19-10-21/h3-4,6,8-10,20H,1-2,5,7H2.
What are the key properties of 2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline?
2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline has a molecular weight of 362.19 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115511634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).