2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline

C12H15BrF3N — CID 115511441

IUPAC2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
SMILESCC(C)CCNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H15BrF3N/c1-8(2)5-6-17-11-4-3-9(7-10(11)13)12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyXHRGOYJOBPPDJK-UHFFFAOYSA-N
MW310.16 g/mol
LogP4.93
Rot. Bonds4

About 2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline

2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline (PubChem CID 115511441) has the molecular formula C12H15BrF3N and a molecular weight of 310.16 g/mol. Its IUPAC name is 2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
PubChem CID115511441
Molecular FormulaC12H15BrF3N
Molecular Weight310.16 g/mol
Exact Mass309.03
IUPAC Name2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
SMILESCC(C)CCNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H15BrF3N/c1-8(2)5-6-17-11-4-3-9(7-10(11)13)12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyXHRGOYJOBPPDJK-UHFFFAOYSA-N
XLogP4.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 115511431
N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine
CID 106155250
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline
CID 114042779
2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline
CID 56636672
N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 115511638
2-bromo-N-(2-cyclopropylethyl)-4-(trifluoromethyl)aniline
CID 113325985
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
2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine
CID 115511911
N-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethylbutane-1,4-diamine
CID 115512359
2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline
CID 107816448

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline (CID 115511441) is 2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline is CC(C)CCNc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline?
The InChIKey is XHRGOYJOBPPDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N/c1-8(2)5-6-17-11-4-3-9(7-10(11)13)12(14,15)16/h3-4,7-8,17H,5-6H2,1-2H3.
What are the key properties of 2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline?
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline has a molecular weight of 310.16 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115511441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).