methyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate

C12H14F2O3 — CID 115528620

IUPACmethyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)C(O)c1cccc(C(F)F)c1
InChIInChI=1S/C12H14F2O3/c1-7(12(16)17-2)10(15)8-4-3-5-9(6-8)11(13)14/h3-7,10-11,15H,1-2H3
InChIKeyLEEVYUNVQFXOBL-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.47
Rot. Bonds4

About methyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate

methyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate (PubChem CID 115528620) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is methyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate
PubChem CID115528620
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namemethyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)C(O)c1cccc(C(F)F)c1
InChIInChI=1S/C12H14F2O3/c1-7(12(16)17-2)10(15)8-4-3-5-9(6-8)11(13)14/h3-7,10-11,15H,1-2H3
InChIKeyLEEVYUNVQFXOBL-UHFFFAOYSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-3-hydroxy-3-(3-hydroxyphenyl)propanoate
CID 105467363
methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 62393477
methyl (2S,3R)-3-fluoro-2-methyl-3-phenylpropanoate
CID 12617133
methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate
CID 23234221
methyl 2,3-dihydroxy-3-(3-hydroxyphenyl)propanoate
CID 171863514
methyl 3-(3-chloro-4-hydroxyphenyl)-3-hydroxy-2-methylpropanoate
CID 62394188
methyl 3-(3-chloro-4-methylphenyl)-3-hydroxy-2-methylpropanoate
CID 106818489
methyl 3-(3,5-dimethoxyphenyl)-3-hydroxy-2-methylpropanoate
CID 55071502
2-amino-1-[3-(difluoromethyl)phenyl]butan-1-ol
CID 115527154
methyl 3-hydroxy-2-methyl-3-quinolin-6-ylpropanoate
CID 63971839
methyl 2-(cyclopropylmethylamino)-2-[3-(difluoromethyl)phenyl]acetate
CID 115527084
N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate (CID 115528620) is methyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate is COC(=O)C(C)C(O)c1cccc(C(F)F)c1.
What is the InChIKey of methyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate?
The InChIKey is LEEVYUNVQFXOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c1-7(12(16)17-2)10(15)8-4-3-5-9(6-8)11(13)14/h3-7,10-11,15H,1-2H3.
What are the key properties of methyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate?
methyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate has a molecular weight of 244.24 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 115528620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).