2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile

C11H11BrFNO — CID 79137352

IUPAC2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile
SMILESCCC(C#N)C(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO/c1-2-7(6-14)11(15)8-3-4-10(13)9(12)5-8/h3-5,7,11,15H,2H2,1H3
InChIKeyJAWXIIPJHKPTIM-UHFFFAOYSA-N
MW272.12 g/mol
LogP3.17
Rot. Bonds3

About 2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile

2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile (PubChem CID 79137352) has the molecular formula C11H11BrFNO and a molecular weight of 272.12 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile
PubChem CID79137352
Molecular FormulaC11H11BrFNO
Molecular Weight272.12 g/mol
Exact Mass271.00
IUPAC Name2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile
SMILESCCC(C#N)C(O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO/c1-2-7(6-14)11(15)8-3-4-10(13)9(12)5-8/h3-5,7,11,15H,2H2,1H3
InChIKeyJAWXIIPJHKPTIM-UHFFFAOYSA-N
XLogP3.17
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile
CID 79132214
2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile
CID 79136546
2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile
CID 79127090
1-(3-bromo-4-fluorophenyl)-2-propylpentan-1-ol
CID 82988198
2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile
CID 115530025
2-[hydroxy-(4-methylphenyl)methyl]butanenitrile
CID 79136788
2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile
CID 16787208
2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115216
3-(3-bromo-4-fluorophenyl)-3-hydroxypropanenitrile
CID 66629194
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137072
2-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]pentanenitrile
CID 79412082
2-bromo-1-fluoro-4-(1-fluoroethyl)benzene
CID 84686324

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile (CID 79137352) is 2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile is CCC(C#N)C(O)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile?
The InChIKey is JAWXIIPJHKPTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO/c1-2-7(6-14)11(15)8-3-4-10(13)9(12)5-8/h3-5,7,11,15H,2H2,1H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile?
2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile has a molecular weight of 272.12 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile is sourced from PubChem (CID 79137352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).