3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile

C11H12BrFN2 — CID 61016435

IUPAC3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile
SMILESCC(CC#N)NCc1cc(F)ccc1Br
InChIInChI=1S/C11H12BrFN2/c1-8(4-5-14)15-7-9-6-10(13)2-3-11(9)12/h2-3,6,8,15H,4,7H2,1H3
InChIKeyWDELOJXZWFXWGV-UHFFFAOYSA-N
MW271.13 g/mol
LogP2.98
Rot. Bonds4

About 3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile

3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile (PubChem CID 61016435) has the molecular formula C11H12BrFN2 and a molecular weight of 271.13 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile
PubChem CID61016435
Molecular FormulaC11H12BrFN2
Molecular Weight271.13 g/mol
Exact Mass270.02
IUPAC Name3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile
SMILESCC(CC#N)NCc1cc(F)ccc1Br
InChIInChI=1S/C11H12BrFN2/c1-8(4-5-14)15-7-9-6-10(13)2-3-11(9)12/h2-3,6,8,15H,4,7H2,1H3
InChIKeyWDELOJXZWFXWGV-UHFFFAOYSA-N
XLogP2.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63452803
(2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine
CID 97102271
N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine
CID 63452332
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2,5-difluorophenyl)ethanamine
CID 61016312
N-[(2-bromo-5-fluorophenyl)methyl]hex-5-yn-3-amine
CID 115777571
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile
CID 104586886
2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 54958788
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile
CID 104586862
(1S)-N-[(2-bromo-5-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 81355189

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile?
The IUPAC name of 3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile (CID 61016435) is 3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile?
The canonical SMILES for 3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile is CC(CC#N)NCc1cc(F)ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile?
The InChIKey is WDELOJXZWFXWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2/c1-8(4-5-14)15-7-9-6-10(13)2-3-11(9)12/h2-3,6,8,15H,4,7H2,1H3.
What are the key properties of 3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile?
3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile has a molecular weight of 271.13 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile is sourced from PubChem (CID 61016435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).