(2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate

C11H10FNO3 — CID 117096379

IUPAC(2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate
SMILESCC(C)(O)C(=O)Oc1cccc(F)c1C#N
InChIInChI=1S/C11H10FNO3/c1-11(2,15)10(14)16-9-5-3-4-8(12)7(9)6-13/h3-5,15H,1-2H3
InChIKeyJCHJMXDAVGYNIS-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.37
Rot. Bonds2

About (2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate

(2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate (PubChem CID 117096379) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is (2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name(2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate
PubChem CID117096379
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name(2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate
SMILESCC(C)(O)C(=O)Oc1cccc(F)c1C#N
InChIInChI=1S/C11H10FNO3/c1-11(2,15)10(14)16-9-5-3-4-8(12)7(9)6-13/h3-5,15H,1-2H3
InChIKeyJCHJMXDAVGYNIS-UHFFFAOYSA-N
XLogP1.37
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl) 2-hydroxy-2-methylpropanoate
CID 117051075
2-but-2-en-2-yloxy-6-fluorobenzonitrile
CID 57189782
methyl (2S)-2-(2-cyano-3-fluorophenoxy)propanoate
CID 103337913
2-fluoro-6-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 62032368
2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile
CID 79513130
(2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate
CID 117052899
2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
CID 79513134
methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643983
3-(2-cyano-3-fluorophenoxy)benzoic acid
CID 63943454
2-(2-cyano-3-fluorophenoxy)-2,2-difluoroacetohydrazide
CID 63569285
(3R)-3-(2-cyano-3-fluorophenoxy)butanoic acid
CID 93219334
2-(difluoromethoxy)-6-fluorobenzonitrile
CID 23448361

Frequently Asked Questions

What is the IUPAC name of (2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate?
The IUPAC name of (2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate (CID 117096379) is (2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate.
What is the SMILES notation for (2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate?
The canonical SMILES for (2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate is CC(C)(O)C(=O)Oc1cccc(F)c1C#N.
What is the InChIKey of (2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate?
The InChIKey is JCHJMXDAVGYNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-11(2,15)10(14)16-9-5-3-4-8(12)7(9)6-13/h3-5,15H,1-2H3.
What are the key properties of (2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate?
(2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate has a molecular weight of 223.20 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-3-fluorophenyl) 2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 117096379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).