2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile

C9H7ClFNO — CID 130889587

IUPAC2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile
SMILESCOc1ccc(F)c(Cl)c1CC#N
InChIInChI=1S/C9H7ClFNO/c1-13-8-3-2-7(11)9(10)6(8)4-5-12/h2-3H,4H2,1H3
InChIKeyJTDTUXIANSALMC-UHFFFAOYSA-N
MW199.61 g/mol
LogP2.55
Rot. Bonds2

About 2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile

2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile (PubChem CID 130889587) has the molecular formula C9H7ClFNO and a molecular weight of 199.61 g/mol. Its IUPAC name is 2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile
PubChem CID130889587
Molecular FormulaC9H7ClFNO
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile
SMILESCOc1ccc(F)c(Cl)c1CC#N
InChIInChI=1S/C9H7ClFNO/c1-13-8-3-2-7(11)9(10)6(8)4-5-12/h2-3H,4H2,1H3
InChIKeyJTDTUXIANSALMC-UHFFFAOYSA-N
XLogP2.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.61
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003505
2-(2-chloro-6-methoxy-3-nitrophenyl)acetonitrile
CID 171002729
2-(2-chloro-3-fluoro-6-iodophenyl)acetonitrile
CID 171004778
2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
CID 171008918
2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
CID 117356095
2-[5-(2-chloro-3-fluorophenyl)-2-methoxyphenyl]acetonitrile
CID 175670261
2-chloro-1,3-difluoro-4-methoxybenzene
CID 121229982
2-(2,4-difluoro-6-methoxyphenyl)acetonitrile
CID 84768896
2-[3-chloro-2-(difluoromethyl)-5-methoxy-4-pyridinyl]acetonitrile
CID 134684682
2-(3-bromo-6-methoxy-2-methylphenyl)acetonitrile
CID 84800303
5-[(2-chloro-3-fluoro-6-methoxyphenyl)methoxy]-2-fluoroaniline
CID 58022245
sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide
CID 175978714

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile (CID 130889587) is 2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile is COc1ccc(F)c(Cl)c1CC#N.
What is the InChIKey of 2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile?
The InChIKey is JTDTUXIANSALMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO/c1-13-8-3-2-7(11)9(10)6(8)4-5-12/h2-3H,4H2,1H3.
What are the key properties of 2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile?
2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile has a molecular weight of 199.61 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile is sourced from PubChem (CID 130889587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).