2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine

C11H14BrF3N2 — CID 115511929

IUPAC2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine
SMILESCCC(CN)Nc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H14BrF3N2/c1-2-8(6-16)17-10-4-3-7(5-9(10)12)11(13,14)15/h3-5,8,17H,2,6,16H2,1H3
InChIKeyYJIHDDQFENJNAU-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.62
Rot. Bonds4

About 2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine

2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine (PubChem CID 115511929) has the molecular formula C11H14BrF3N2 and a molecular weight of 311.15 g/mol. Its IUPAC name is 2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine
PubChem CID115511929
Molecular FormulaC11H14BrF3N2
Molecular Weight311.15 g/mol
Exact Mass310.03
IUPAC Name2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine
SMILESCCC(CN)Nc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H14BrF3N2/c1-2-8(6-16)17-10-4-3-7(5-9(10)12)11(13,14)15/h3-5,8,17H,2,6,16H2,1H3
InChIKeyYJIHDDQFENJNAU-UHFFFAOYSA-N
XLogP3.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine
CID 115511911
N-[2-bromo-4-(trifluoromethyl)phenyl]-1-cyclopropylethane-1,2-diamine
CID 113326006
2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol
CID 114155567
N-[2-bromo-4-(trifluoromethyl)phenyl]-2-ethylbutane-1,4-diamine
CID 115512359
N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine
CID 106155250
2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
CID 115512308
2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol
CID 115511777
N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline
CID 115511995
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline
CID 107816448
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline
CID 56636672

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine?
The IUPAC name of 2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine (CID 115511929) is 2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine.
What is the SMILES notation for 2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine?
The canonical SMILES for 2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine is CCC(CN)Nc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine?
The InChIKey is YJIHDDQFENJNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2/c1-2-8(6-16)17-10-4-3-7(5-9(10)12)11(13,14)15/h3-5,8,17H,2,6,16H2,1H3.
What are the key properties of 2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine?
2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine has a molecular weight of 311.15 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine is sourced from PubChem (CID 115511929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).