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

C10H9ClFNO — CID 84783001

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

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

2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile (PubChem CID 84783001) has the molecular formula C10H9ClFNO and a molecular weight of 213.64 g/mol. Its IUPAC name is 2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
PubChem CID84783001
Molecular FormulaC10H9ClFNO
Molecular Weight213.64 g/mol
Exact Mass213.04
IUPAC Name2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
SMILESCOc1c(F)cc(Cl)c(C)c1CC#N
InChIInChI=1S/C10H9ClFNO/c1-6-7(3-4-13)10(14-2)9(12)5-8(6)11/h5H,3H2,1-2H3
InChIKeyYFBVENNIOLJOLL-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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Related Compounds

2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84805658
2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile
CID 117298346
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
CID 84780993
2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile
CID 125466854
2-(3-fluoro-4-methoxy-5-methylphenyl)acetonitrile
CID 84767810
2-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)acetonitrile
CID 117284972
2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
CID 117356095
2-(3-chloro-4-methoxy-2,5,6-trimethylphenyl)acetonitrile
CID 115110965
2-(2,6-difluoro-4-methoxyphenyl)acetonitrile
CID 3869500
1-chloro-5-fluoro-4-methoxy-2-methyl-3-propan-2-ylbenzene
CID 130224423
2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile
CID 86065154

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile?
The IUPAC name of 2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile (CID 84783001) is 2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile?
The canonical SMILES for 2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile is COc1c(F)cc(Cl)c(C)c1CC#N.
What is the InChIKey of 2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile?
The InChIKey is YFBVENNIOLJOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO/c1-6-7(3-4-13)10(14-2)9(12)5-8(6)11/h5H,3H2,1-2H3.
What are the key properties of 2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile?
2-(5-chloro-3-fluoro-2-methoxy-6-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-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile is sourced from PubChem (CID 84783001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).