methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate

C11H12F2O3 — CID 168947878

IUPACmethyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)c1ccc(C(F)F)cc1
InChIInChI=1S/C11H12F2O3/c1-16-11(15)9(6-14)7-2-4-8(5-3-7)10(12)13/h2-5,9-10,14H,6H2,1H3
InChIKeyVDFXQSBNMLRAST-UHFFFAOYSA-N
MW230.21 g/mol
LogP1.87
Rot. Bonds4

About methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate

methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate (PubChem CID 168947878) has the molecular formula C11H12F2O3 and a molecular weight of 230.21 g/mol. Its IUPAC name is methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate
PubChem CID168947878
Molecular FormulaC11H12F2O3
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Namemethyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)c1ccc(C(F)F)cc1
InChIInChI=1S/C11H12F2O3/c1-16-11(15)9(6-14)7-2-4-8(5-3-7)10(12)13/h2-5,9-10,14H,6H2,1H3
InChIKeyVDFXQSBNMLRAST-UHFFFAOYSA-N
XLogP1.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate
CID 115525358
methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate
CID 154674341
methyl 2-(4-fluorophenyl)-3-sulfanylpropanoate
CID 117245362
methyl 2-(4-fluorophenyl)-3-methoxypropanoate
CID 117245338
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
dimethyl (2R)-2-(4-fluorophenyl)butanedioate
CID 94675067
methyl 2-(2-fluorophenyl)-3-hydroxypropanoate
CID 117244488
methyl 2-[4-(difluoromethyl)phenyl]-2-[2-(dimethylamino)ethylamino]acetate
CID 115524534
methyl 2-[4-(1,1-difluoroethyl)phenyl]butanoate
CID 116991865
4-(4-fluorophenyl)-5-methoxy-5-oxopentanoic acid
CID 141006930
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 2-(4-bromophenyl)-3-methoxypropanoate
CID 117245340

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate (CID 168947878) is methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate is COC(=O)C(CO)c1ccc(C(F)F)cc1.
What is the InChIKey of methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate?
The InChIKey is VDFXQSBNMLRAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3/c1-16-11(15)9(6-14)7-2-4-8(5-3-7)10(12)13/h2-5,9-10,14H,6H2,1H3.
What are the key properties of methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate?
methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate has a molecular weight of 230.21 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate is sourced from PubChem (CID 168947878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).