methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate

C12H14ClFO3 — CID 114859601

IUPACmethyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate
SMILESCOC(=O)C(C)CC(O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFO3/c1-7(12(16)17-2)5-11(15)9-6-8(13)3-4-10(9)14/h3-4,6-7,11,15H,5H2,1-2H3
InChIKeyHPSKKLNTKZTPLV-UHFFFAOYSA-N
MW260.69 g/mol
LogP2.71
Rot. Bonds4

About methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate

methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate (PubChem CID 114859601) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate
PubChem CID114859601
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Namemethyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate
SMILESCOC(=O)C(C)CC(O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFO3/c1-7(12(16)17-2)5-11(15)9-6-8(13)3-4-10(9)14/h3-4,6-7,11,15H,5H2,1-2H3
InChIKeyHPSKKLNTKZTPLV-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 114859951
methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate
CID 114859945
methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate
CID 114859577
1-(5-chloro-2-fluorophenyl)-2-hydrazinylethanol
CID 82649992
1-(5-chloro-2-fluorophenyl)-4-methoxybutan-1-ol
CID 114853191
methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate
CID 43688973
3-amino-3-(5-chloro-2-fluorophenyl)-N-methylpropanamide
CID 116850681
methyl 3-(3-chloro-4-fluorophenoxy)-2-methylpropanoate
CID 43402742
1-(4-chloro-2-fluorophenyl)-3-methylbutan-1-ol
CID 63082094
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
2-(5-chloro-2-fluorophenyl)-2-(propan-2-ylamino)acetamide
CID 114843526
2-(5-chloro-2-fluorophenyl)-2-methoxyacetic acid
CID 114868069

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate?
The IUPAC name of methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate (CID 114859601) is methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate.
What is the SMILES notation for methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate?
The canonical SMILES for methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate is COC(=O)C(C)CC(O)c1cc(Cl)ccc1F.
What is the InChIKey of methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate?
The InChIKey is HPSKKLNTKZTPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-7(12(16)17-2)5-11(15)9-6-8(13)3-4-10(9)14/h3-4,6-7,11,15H,5H2,1-2H3.
What are the key properties of methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate?
methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate has a molecular weight of 260.69 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate is sourced from PubChem (CID 114859601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).