methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate

C12H14ClFO3 — CID 55071407

IUPACmethyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFO3/c1-7(11(15)17-3)12(2,16)8-4-5-10(14)9(13)6-8/h4-7,16H,1-3H3
InChIKeyADWXROXWYXQXCK-UHFFFAOYSA-N
MW260.69 g/mol
LogP2.50
Rot. Bonds3

About methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate

methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate (PubChem CID 55071407) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate
PubChem CID55071407
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Namemethyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFO3/c1-7(11(15)17-3)12(2,16)8-4-5-10(14)9(13)6-8/h4-7,16H,1-3H3
InChIKeyADWXROXWYXQXCK-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 43754391
tert-butyl 3-(3-chlorophenyl)-3-hydroxy-2-methylbutanoate
CID 66338727
methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394404
tert-butyl 3-(3,4-dimethylphenyl)-3-hydroxy-2-methylbutanoate
CID 66337269
tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate
CID 64688114
methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate
CID 83107488
methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate
CID 60990687
3-(4-chlorophenyl)-3-hydroxy-2-methylbutanoic acid
CID 62396227
2-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid
CID 61340503
methyl 3-(3-chloro-4-fluorophenoxy)-2-methylpropanoate
CID 43402742
2-chloro-1-fluoro-4-(2-fluoropropan-2-yl)benzene
CID 84662941
2-(3-chloro-4-fluorophenyl)-2-(cyclopropylmethylamino)propanamide
CID 54889480

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate?
The IUPAC name of methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate (CID 55071407) is methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate?
The canonical SMILES for methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate is COC(=O)C(C)C(C)(O)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate?
The InChIKey is ADWXROXWYXQXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-7(11(15)17-3)12(2,16)8-4-5-10(14)9(13)6-8/h4-7,16H,1-3H3.
What are the key properties of methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate?
methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate has a molecular weight of 260.69 g/mol, XLogP of 2.50, 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-4-fluorophenyl)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 55071407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).