3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile

C11H9F2NO2 — CID 43157235

IUPAC3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C11H9F2NO2/c1-7(6-14)10(15)8-3-2-4-9(5-8)16-11(12)13/h2-5,7,11H,1H3
InChIKeyRMNOOXVZQMHHDE-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.63
Rot. Bonds4

About 3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile

3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile (PubChem CID 43157235) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile
PubChem CID43157235
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C11H9F2NO2/c1-7(6-14)10(15)8-3-2-4-9(5-8)16-11(12)13/h2-5,7,11H,1H3
InChIKeyRMNOOXVZQMHHDE-UHFFFAOYSA-N
XLogP2.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-one
CID 59682159
3-(difluoromethoxy)-N-propan-2-ylbenzamide
CID 60634617
2-chloro-1-[3-(difluoromethoxy)phenyl]butan-1-one
CID 146008921
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188
3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981877
N-(1-cyanopropan-2-yl)-3-(difluoromethoxy)benzamide
CID 55032759
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
1-(difluoromethoxy)-3-prop-1-en-2-ylbenzene
CID 171472865
3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one
CID 81463565
(Z)-4-[3-(difluoromethoxy)phenyl]pent-3-en-2-ol
CID 103971224
(E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 97301480
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile (CID 43157235) is 3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile is CC(C#N)C(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile?
The InChIKey is RMNOOXVZQMHHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c1-7(6-14)10(15)8-3-2-4-9(5-8)16-11(12)13/h2-5,7,11H,1H3.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile?
3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile has a molecular weight of 225.19 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 43157235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).