methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate

C10H7ClFNO2 — CID 135055714

IUPACmethyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate
SMILESCOC(=O)[C@@](F)(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClFNO2/c1-15-9(14)10(12,6-13)7-2-4-8(11)5-3-7/h2-5H,1H3/t10-/m1/s1
InChIKeyHLQCOLWSEFAHPR-SNVBAGLBSA-N
MW227.62 g/mol
LogP2.20
Rot. Bonds2

About methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate

methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate (PubChem CID 135055714) has the molecular formula C10H7ClFNO2 and a molecular weight of 227.62 g/mol. Its IUPAC name is methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate
PubChem CID135055714
Molecular FormulaC10H7ClFNO2
Molecular Weight227.62 g/mol
Exact Mass227.01
IUPAC Namemethyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate
SMILESCOC(=O)[C@@](F)(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClFNO2/c1-15-9(14)10(12,6-13)7-2-4-8(11)5-3-7/h2-5H,1H3/t10-/m1/s1
InChIKeyHLQCOLWSEFAHPR-SNVBAGLBSA-N
XLogP2.20
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.62
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-2,2-difluoroacetonitrile
CID 23568092
methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425
methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
CID 97034672
methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate
CID 162514890
methyl 2-amino-2-(4-chlorophenyl)-3-fluoropropanoate
CID 105490299
1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate
CID 91751426
dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate
CID 170847975
[(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate
CID 136898696
2-(4-chlorophenyl)-3,3,3-trifluoro-2-methoxypropanoic acid
CID 84738628
methyl (2R)-2-cyano-2-[4-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetate
CID 45379164
methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate
CID 130278501
Se-methyl 2-(4-chlorophenyl)-2-cyanopropaneselenoate
CID 11011608

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate?
The IUPAC name of methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate (CID 135055714) is methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate.
What is the SMILES notation for methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate?
The canonical SMILES for methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate is COC(=O)[C@@](F)(C#N)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate?
The InChIKey is HLQCOLWSEFAHPR-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H7ClFNO2/c1-15-9(14)10(12,6-13)7-2-4-8(11)5-3-7/h2-5H,1H3/t10-/m1/s1.
What are the key properties of methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate?
methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate has a molecular weight of 227.62 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate is sourced from PubChem (CID 135055714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).