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

C11H11ClFNO — CID 79132214

IUPAC2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile
SMILESCCC(C#N)C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H11ClFNO/c1-2-7(6-14)11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,15H,2H2,1H3
InChIKeyILXSYSMQFDIMIX-UHFFFAOYSA-N
MW227.67 g/mol
LogP3.06
Rot. Bonds3

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

2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile (PubChem CID 79132214) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile
PubChem CID79132214
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile
SMILESCCC(C#N)C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H11ClFNO/c1-2-7(6-14)11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,15H,2H2,1H3
InChIKeyILXSYSMQFDIMIX-UHFFFAOYSA-N
XLogP3.06
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile
CID 79137352
2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile
CID 79136546
2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile
CID 115530025
2-[hydroxy-(4-methylphenyl)methyl]butanenitrile
CID 79136788
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880
2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62355288
(1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
CID 95933939
2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile
CID 79127090
2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid
CID 83043073
ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate
CID 66207155
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
(1S)-1-(4-chloro-3-fluorophenyl)ethane-1,2-diol
CID 97286939

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile (CID 79132214) is 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile is CCC(C#N)C(O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile?
The InChIKey is ILXSYSMQFDIMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO/c1-2-7(6-14)11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,15H,2H2,1H3.
What are the key properties of 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile?
2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile has a molecular weight of 227.67 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile is sourced from PubChem (CID 79132214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).