methyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate

C11H12ClFO3 — CID 114488817

IUPACmethyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)C(O)c1cccc(Cl)c1F
InChIInChI=1S/C11H12ClFO3/c1-6(11(15)16-2)10(14)7-4-3-5-8(12)9(7)13/h3-6,10,14H,1-2H3
InChIKeyCGKXMEWTFIMVII-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.32
Rot. Bonds3

About methyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate

methyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate (PubChem CID 114488817) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is methyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate
PubChem CID114488817
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Namemethyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)C(O)c1cccc(Cl)c1F
InChIInChI=1S/C11H12ClFO3/c1-6(11(15)16-2)10(14)7-4-3-5-8(12)9(7)13/h3-6,10,14H,1-2H3
InChIKeyCGKXMEWTFIMVII-UHFFFAOYSA-N
XLogP2.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-3-(3-chloro-2-fluorophenyl)-3-hydroxypropanoate
CID 114488235
(1S)-1-(3-chloro-2-fluorophenyl)ethanol
CID 64712910
methyl 3-(2,3-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863644
diethyl 2-(3-chloro-2-fluorophenyl)propanedioate
CID 86045257
methyl 2-(3-chloro-2-fluorophenyl)-2-(cycloheptylamino)acetate
CID 114488196
methyl 2-(3-chloro-2-methylphenyl)-2-hydroxyacetate
CID 117305843
2-(aminomethyl)-1-(3-chloro-2-fluorophenyl)butan-1-ol
CID 81262394
1-(3-chloro-2-fluorophenyl)ethanamine;hydrochloride
CID 53395655
(1S)-1-(3-chloro-2-fluorophenyl)ethanamine;hydrochloride
CID 71074536
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
CID 171861609
methyl 3-(5-chloroquinolin-8-yl)-3-hydroxy-2-methylpropanoate
CID 112618441
(3-chloro-2-fluorophenyl)-(2-fluoro-3-methoxyphenyl)methanamine
CID 82808026

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate (CID 114488817) is methyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate is COC(=O)C(C)C(O)c1cccc(Cl)c1F.
What is the InChIKey of methyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate?
The InChIKey is CGKXMEWTFIMVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-6(11(15)16-2)10(14)7-4-3-5-8(12)9(7)13/h3-6,10,14H,1-2H3.
What are the key properties of methyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate?
methyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate has a molecular weight of 246.66 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-2-fluorophenyl)-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 114488817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).