2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile

C12H13ClFNO — CID 114455019

IUPAC2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H13ClFNO/c1-3-12(2,7-15)11(16)8-4-9(13)6-10(14)5-8/h4-6,11,16H,3H2,1-2H3
InChIKeyHVXBEYNAVXLFBU-UHFFFAOYSA-N
MW241.69 g/mol
LogP3.45
Rot. Bonds3

About 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile

2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile (PubChem CID 114455019) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile
PubChem CID114455019
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H13ClFNO/c1-3-12(2,7-15)11(16)8-4-9(13)6-10(14)5-8/h4-6,11,16H,3H2,1-2H3
InChIKeyHVXBEYNAVXLFBU-UHFFFAOYSA-N
XLogP3.45
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 79133121
2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 106819177
2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile
CID 113329432
1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 114454141
2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 79136342
2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid
CID 114454680
1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol
CID 114454018
(1S)-1-(3-chloro-5-fluorophenyl)butan-1-amine
CID 131091213
2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile
CID 79136280
1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol
CID 114454083
1-(3-chloro-5-fluorophenyl)-4-methoxy-4-methylpentan-1-ol
CID 103035286
(1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol
CID 171268040

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile?
The IUPAC name of 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile (CID 114455019) is 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile?
The canonical SMILES for 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile is CCC(C)(C#N)C(O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile?
The InChIKey is HVXBEYNAVXLFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO/c1-3-12(2,7-15)11(16)8-4-9(13)6-10(14)5-8/h4-6,11,16H,3H2,1-2H3.
What are the key properties of 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile?
2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile has a molecular weight of 241.69 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile is sourced from PubChem (CID 114455019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).