2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline

C13H17BrF3N — CID 114042779

IUPAC2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline
SMILESCC(C)CCCNc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H17BrF3N/c1-9(2)4-3-7-18-12-8-10(13(15,16)17)5-6-11(12)14/h5-6,8-9,18H,3-4,7H2,1-2H3
InChIKeyOCAMWEQPUPKQSZ-UHFFFAOYSA-N
MW324.18 g/mol
LogP5.32
Rot. Bonds5

About 2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline

2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline (PubChem CID 114042779) has the molecular formula C13H17BrF3N and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline
PubChem CID114042779
Molecular FormulaC13H17BrF3N
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC Name2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline
SMILESCC(C)CCCNc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H17BrF3N/c1-9(2)4-3-7-18-12-8-10(13(15,16)17)5-6-11(12)14/h5-6,8-9,18H,3-4,7H2,1-2H3
InChIKeyOCAMWEQPUPKQSZ-UHFFFAOYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.18
LogP ≤ 55.32
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-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine
CID 106155250
N-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 114042936
2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline
CID 114042790
3-[2-bromo-5-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol
CID 114042680
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 115511431
4-bromo-3-methyl-N-(4-methylpentyl)aniline
CID 83155859
N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 115511638
5-bromo-2-fluoro-N-(4-methylpentyl)aniline
CID 83157091
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 115511456
2-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylpentan-1-amine
CID 115832928

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline (CID 114042779) is 2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline is CC(C)CCCNc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline?
The InChIKey is OCAMWEQPUPKQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N/c1-9(2)4-3-7-18-12-8-10(13(15,16)17)5-6-11(12)14/h5-6,8-9,18H,3-4,7H2,1-2H3.
What are the key properties of 2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline?
2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline has a molecular weight of 324.18 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 114042779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).