2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile

C12H13F2NO — CID 115530025

IUPAC2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile
SMILESCCC(C#N)C(O)c1cccc(C(F)F)c1
InChIInChI=1S/C12H13F2NO/c1-2-8(7-15)11(16)9-4-3-5-10(6-9)12(13)14/h3-6,8,11-12,16H,2H2,1H3
InChIKeyBXRSWCVVAFJNKC-UHFFFAOYSA-N
MW225.24 g/mol
LogP3.21
Rot. Bonds4

About 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile

2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile (PubChem CID 115530025) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile.

Molecular Properties

Compound Name2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile
PubChem CID115530025
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile
SMILESCCC(C#N)C(O)c1cccc(C(F)F)c1
InChIInChI=1S/C12H13F2NO/c1-2-8(7-15)11(16)9-4-3-5-10(6-9)12(13)14/h3-6,8,11-12,16H,2H2,1H3
InChIKeyBXRSWCVVAFJNKC-UHFFFAOYSA-N
XLogP3.21
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-[3-(difluoromethyl)phenyl]butan-1-ol
CID 115527154
2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile
CID 79136546
2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile
CID 79137352
2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile
CID 79132214
2-[hydroxy-(4-methylphenyl)methyl]butanenitrile
CID 79136788
2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile
CID 113329432
2-[amino-(3-fluorophenyl)methyl]butanenitrile
CID 116946249
2-[3-(difluoromethyl)phenyl]-2-(2-hydroxyethoxy)acetonitrile
CID 103375914
1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171857797
[3-(difluoromethyl)phenyl]methanediol
CID 162564421
2-[hydroxy-(2-methylphenyl)methyl]butanenitrile
CID 79136882
2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile
CID 79137488

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile?
The IUPAC name of 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile (CID 115530025) is 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile.
What is the SMILES notation for 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile?
The canonical SMILES for 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile is CCC(C#N)C(O)c1cccc(C(F)F)c1.
What is the InChIKey of 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile?
The InChIKey is BXRSWCVVAFJNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-2-8(7-15)11(16)9-4-3-5-10(6-9)12(13)14/h3-6,8,11-12,16H,2H2,1H3.
What are the key properties of 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile?
2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile has a molecular weight of 225.24 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile is sourced from PubChem (CID 115530025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).