4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile

C12H13F2NO — CID 175314138

IUPAC4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1ccccc1OC(F)F
InChIInChI=1S/C12H13F2NO/c1-9(6-7-15)8-10-4-2-3-5-11(10)16-12(13)14/h2-5,9,12H,6,8H2,1H3
InChIKeyCIZGVPCGTXIKJD-UHFFFAOYSA-N
MW225.24 g/mol
LogP3.38
Rot. Bonds5

About 4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile

4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile (PubChem CID 175314138) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile
PubChem CID175314138
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1ccccc1OC(F)F
InChIInChI=1S/C12H13F2NO/c1-9(6-7-15)8-10-4-2-3-5-11(10)16-12(13)14/h2-5,9,12H,6,8H2,1H3
InChIKeyCIZGVPCGTXIKJD-UHFFFAOYSA-N
XLogP3.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dichloroplatinum;2-[2-(difluoromethoxy)phenyl]acetonitrile
CID 159199429
2-[2-(2-aminopropyl)phenoxy]acetonitrile
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CID 131742808
N-[2-[2-(difluoromethoxy)phenyl]ethyl]propan-2-amine
CID 64866201
1-[2-(difluoromethoxy)phenyl]-N-methoxymethanamine
CID 115280691
(2R)-1-[[2-(difluoromethoxy)phenyl]methylamino]propan-2-ol
CID 93033134
(2R)-1-[[2-(difluoromethoxy)phenyl]methoxy]propan-2-amine
CID 97057954
N-[[2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43177333
[2-(difluoromethoxy)phenyl] cyanate
CID 174981539
N-[[2-(difluoromethoxy)phenyl]methyl]-2,6-dimethylheptan-4-amine
CID 29272296
1-(difluoromethoxy)-2-(2,2-dimethylbutyl)benzene
CID 21025673
2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile
CID 118808935

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile?
The IUPAC name of 4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile (CID 175314138) is 4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile.
What is the SMILES notation for 4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile?
The canonical SMILES for 4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile is CC(CC#N)Cc1ccccc1OC(F)F.
What is the InChIKey of 4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile?
The InChIKey is CIZGVPCGTXIKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-9(6-7-15)8-10-4-2-3-5-11(10)16-12(13)14/h2-5,9,12H,6,8H2,1H3.
What are the key properties of 4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile?
4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile has a molecular weight of 225.24 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)phenyl]-3-methylbutanenitrile is sourced from PubChem (CID 175314138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).