2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid

C9H5ClFNO2 — CID 146447979

IUPAC2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid
SMILESN#CC(F)(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C9H5ClFNO2/c10-7-3-1-2-6(4-7)9(11,5-12)8(13)14/h1-4H,(H,13,14)
InChIKeySKYONGWGEIMOPG-UHFFFAOYSA-N
MW213.59 g/mol
LogP2.11
Rot. Bonds2

About 2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid

2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid (PubChem CID 146447979) has the molecular formula C9H5ClFNO2 and a molecular weight of 213.59 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid
PubChem CID146447979
Molecular FormulaC9H5ClFNO2
Molecular Weight213.59 g/mol
Exact Mass213.00
IUPAC Name2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid
SMILESN#CC(F)(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C9H5ClFNO2/c10-7-3-1-2-6(4-7)9(11,5-12)8(13)14/h1-4H,(H,13,14)
InChIKeySKYONGWGEIMOPG-UHFFFAOYSA-N
XLogP2.11
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.59
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-2-methylpropanoic acid
CID 15582644
2-(3-chlorophenyl)-2,2-difluoroacetic acid;2-(3,5-difluorophenyl)-2,2-difluoroacetic acid
CID 118541740
2-(3-chlorophenyl)-2,2-difluoro-1-phenylethanone
CID 167455502
3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid
CID 117059933
3-(3-chlorophenyl)-3-fluoropentanamide
CID 68878178
[(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate
CID 88740341
CID 68547080
CID 68547080
(1S)-1-(3-chlorophenyl)-1-fluoroethanol
CID 175477647
3-(3-chlorophenyl)-3,3-difluoropropan-1-ol
CID 105459745
methyl 2-(3-chlorophenyl)-2-fluoro-2-phenylacetate
CID 165389116
2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
CID 103974959
2-amino-2-(3-chlorophenyl)butanoic acid
CID 24690469

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid?
The IUPAC name of 2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid (CID 146447979) is 2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid?
The canonical SMILES for 2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid is N#CC(F)(C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid?
The InChIKey is SKYONGWGEIMOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO2/c10-7-3-1-2-6(4-7)9(11,5-12)8(13)14/h1-4H,(H,13,14).
What are the key properties of 2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid?
2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid has a molecular weight of 213.59 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid is sourced from PubChem (CID 146447979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).