2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile

C9H7ClFNO — CID 171007005

IUPAC2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile
SMILESCOc1cc(Cl)c(F)cc1CC#N
InChIInChI=1S/C9H7ClFNO/c1-13-9-5-7(10)8(11)4-6(9)2-3-12/h4-5H,2H2,1H3
InChIKeyJPDWZHYJVFTVPJ-UHFFFAOYSA-N
MW199.61 g/mol
LogP2.55
Rot. Bonds2

About 2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile

2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile (PubChem CID 171007005) has the molecular formula C9H7ClFNO and a molecular weight of 199.61 g/mol. Its IUPAC name is 2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile
PubChem CID171007005
Molecular FormulaC9H7ClFNO
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile
SMILESCOc1cc(Cl)c(F)cc1CC#N
InChIInChI=1S/C9H7ClFNO/c1-13-9-5-7(10)8(11)4-6(9)2-3-12/h4-5H,2H2,1H3
InChIKeyJPDWZHYJVFTVPJ-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-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
CID 84802364
2-(2,4-dichloro-5-fluorophenyl)acetonitrile
CID 2774021
2-(4-fluoro-5-hydroxy-2-methoxyphenyl)acetonitrile
CID 117278527
2-(4-chloro-5-fluoro-2-methoxyphenyl)ethanamine
CID 83881713
2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile
CID 130132944
2-(2,5-dichloro-4-fluorophenyl)acetonitrile
CID 84777673
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417
2-(5-chloro-2-fluoro-3-methoxyphenyl)acetonitrile
CID 84775470
1-chloro-2,4-difluoro-5-methoxybenzene
CID 124706419
2-(2-chloro-5-methoxy-4-methylphenyl)acetonitrile
CID 84773814
2-[5-(2-chloro-3-fluorophenyl)-2-methoxyphenyl]acetonitrile
CID 175670261
2-[5-(3-chloro-2-fluorophenyl)-2-methoxyphenyl]acetonitrile
CID 175670273

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile (CID 171007005) is 2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile is COc1cc(Cl)c(F)cc1CC#N.
What is the InChIKey of 2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile?
The InChIKey is JPDWZHYJVFTVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO/c1-13-9-5-7(10)8(11)4-6(9)2-3-12/h4-5H,2H2,1H3.
What are the key properties of 2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile?
2-(4-chloro-5-fluoro-2-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-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile is sourced from PubChem (CID 171007005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).