4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile

C12H14BrFN2 — CID 115231860

IUPAC4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile
SMILESCN(CCCC#N)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFN2/c1-16(7-3-2-6-15)9-10-8-11(13)4-5-12(10)14/h4-5,8H,2-3,7,9H2,1H3
InChIKeyNXCPCZHPQSDRQT-UHFFFAOYSA-N
MW285.16 g/mol
LogP3.32
Rot. Bonds5

About 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile

4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile (PubChem CID 115231860) has the molecular formula C12H14BrFN2 and a molecular weight of 285.16 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile
PubChem CID115231860
Molecular FormulaC12H14BrFN2
Molecular Weight285.16 g/mol
Exact Mass284.03
IUPAC Name4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile
SMILESCN(CCCC#N)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFN2/c1-16(7-3-2-6-15)9-10-8-11(13)4-5-12(10)14/h4-5,8H,2-3,7,9H2,1H3
InChIKeyNXCPCZHPQSDRQT-UHFFFAOYSA-N
XLogP3.32
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 54996548
N'-[(5-bromo-2-fluorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374438
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile
CID 115231827
N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine
CID 115204975
N-[(5-bromo-2-fluorophenyl)methyl]-2-cyano-N-methylbutanamide
CID 115188370
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
2-(5-bromo-2-fluorophenyl)-N-ethyl-N-methylethanamine
CID 115259643
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylacetamide
CID 115191354
[4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 115213240
2-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250941
3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 18154389
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloro-N-methylethanamine
CID 63386609

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile (CID 115231860) is 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile is CN(CCCC#N)Cc1cc(Br)ccc1F.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile?
The InChIKey is NXCPCZHPQSDRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2/c1-16(7-3-2-6-15)9-10-8-11(13)4-5-12(10)14/h4-5,8H,2-3,7,9H2,1H3.
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile?
4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile has a molecular weight of 285.16 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 115231860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).