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

C10H9ClFNO — CID 84783036

IUPAC2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)acetonitrile
SMILESCOc1c(Cl)cc(C)c(F)c1CC#N
InChIInChI=1S/C10H9ClFNO/c1-6-5-8(11)10(14-2)7(3-4-13)9(6)12/h5H,3H2,1-2H3
InChIKeyPILBAHQRIMDIQD-UHFFFAOYSA-N
MW213.64 g/mol
LogP2.86
Rot. Bonds2

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

2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)acetonitrile (PubChem CID 84783036) has the molecular formula C10H9ClFNO and a molecular weight of 213.64 g/mol. Its IUPAC name is 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)acetonitrile
PubChem CID84783036
Molecular FormulaC10H9ClFNO
Molecular Weight213.64 g/mol
Exact Mass213.04
IUPAC Name2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)acetonitrile
SMILESCOc1c(Cl)cc(C)c(F)c1CC#N
InChIInChI=1S/C10H9ClFNO/c1-6-5-8(11)10(14-2)7(3-4-13)9(6)12/h5H,3H2,1-2H3
InChIKeyPILBAHQRIMDIQD-UHFFFAOYSA-N
XLogP2.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)acetonitrile?
The IUPAC name of 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)acetonitrile (CID 84783036) is 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)acetonitrile?
The canonical SMILES for 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)acetonitrile is COc1c(Cl)cc(C)c(F)c1CC#N.
What is the InChIKey of 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)acetonitrile?
The InChIKey is PILBAHQRIMDIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO/c1-6-5-8(11)10(14-2)7(3-4-13)9(6)12/h5H,3H2,1-2H3.
What are the key properties of 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)acetonitrile?
2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)acetonitrile has a molecular weight of 213.64 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)acetonitrile is sourced from PubChem (CID 84783036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).