3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile

C11H11ClFNO — CID 84791711

IUPAC3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile
SMILESCOc1c(Cl)cc(C)c(F)c1CCC#N
InChIInChI=1S/C11H11ClFNO/c1-7-6-9(12)11(15-2)8(10(7)13)4-3-5-14/h6H,3-4H2,1-2H3
InChIKeyZFDPRAVQUJUFJF-UHFFFAOYSA-N
MW227.67 g/mol
LogP3.25
Rot. Bonds3

About 3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile

3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile (PubChem CID 84791711) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile
PubChem CID84791711
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile
SMILESCOc1c(Cl)cc(C)c(F)c1CCC#N
InChIInChI=1S/C11H11ClFNO/c1-7-6-9(12)11(15-2)8(10(7)13)4-3-5-14/h6H,3-4H2,1-2H3
InChIKeyZFDPRAVQUJUFJF-UHFFFAOYSA-N
XLogP3.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)methyl]hydroxylamine
CID 84787177
(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)methanesulfonyl chloride
CID 84813942
2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)-2-methylpropanenitrile
CID 84801158
3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
CID 82470720
3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)propanenitrile
CID 116927395
3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
CID 116927391
4-(5-chloro-2,3-difluoro-6-methoxyphenyl)butan-1-amine
CID 117377894
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
4-chloro-2,3-dimethoxy-6-methylbenzonitrile
CID 117302239
2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84783001
4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile
CID 83940496
3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile
CID 115231106

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile?
The IUPAC name of 3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile (CID 84791711) is 3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile.
What is the SMILES notation for 3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile?
The canonical SMILES for 3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile is COc1c(Cl)cc(C)c(F)c1CCC#N.
What is the InChIKey of 3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile?
The InChIKey is ZFDPRAVQUJUFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO/c1-7-6-9(12)11(15-2)8(10(7)13)4-3-5-14/h6H,3-4H2,1-2H3.
What are the key properties of 3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile?
3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile has a molecular weight of 227.67 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile is sourced from PubChem (CID 84791711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).