3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile

C11H10FNO2 — CID 81284109

IUPAC3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile
SMILESCOc1cc(C(=O)C(C)C#N)ccc1F
InChIInChI=1S/C11H10FNO2/c1-7(6-13)11(14)8-3-4-9(12)10(5-8)15-2/h3-5,7H,1-2H3
InChIKeyWNMQOXNKJIBNBG-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.18
Rot. Bonds3

About 3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile

3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile (PubChem CID 81284109) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile
PubChem CID81284109
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile
SMILESCOc1cc(C(=O)C(C)C#N)ccc1F
InChIInChI=1S/C11H10FNO2/c1-7(6-13)11(14)8-3-4-9(12)10(5-8)15-2/h3-5,7H,1-2H3
InChIKeyWNMQOXNKJIBNBG-UHFFFAOYSA-N
XLogP2.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.18
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

(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 130882674
2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one
CID 146006827
3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 43157301
N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 81005646
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283790
1-(4-fluoro-3-methoxyphenyl)-2-phenylbutan-1-one
CID 146006844
3-amino-1-(4-fluoro-3-methoxyphenyl)propan-1-one
CID 82606899
3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile
CID 43157235
(E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile
CID 81284713
N-(4-cyanophenyl)-4-fluoro-3-methoxybenzamide
CID 80968208

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile (CID 81284109) is 3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile is COc1cc(C(=O)C(C)C#N)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile?
The InChIKey is WNMQOXNKJIBNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-7(6-13)11(14)8-3-4-9(12)10(5-8)15-2/h3-5,7H,1-2H3.
What are the key properties of 3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile?
3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile has a molecular weight of 207.20 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 81284109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).