methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate

C13H16ClFO3 — CID 114859951

IUPACmethyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1cc(Cl)ccc1F
InChIInChI=1S/C13H16ClFO3/c1-7(2)11(13(17)18-3)12(16)9-6-8(14)4-5-10(9)15/h4-7,11-12,16H,1-3H3
InChIKeyQANGZKSWZXEBLY-UHFFFAOYSA-N
MW274.72 g/mol
LogP2.96
Rot. Bonds4

About methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate

methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate (PubChem CID 114859951) has the molecular formula C13H16ClFO3 and a molecular weight of 274.72 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
PubChem CID114859951
Molecular FormulaC13H16ClFO3
Molecular Weight274.72 g/mol
Exact Mass274.08
IUPAC Namemethyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1cc(Cl)ccc1F
InChIInChI=1S/C13H16ClFO3/c1-7(2)11(13(17)18-3)12(16)9-6-8(14)4-5-10(9)15/h4-7,11-12,16H,1-3H3
InChIKeyQANGZKSWZXEBLY-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(5-bromo-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 55071559
methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]butanoate
CID 114859945
methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396569
methyl 4-(5-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoate
CID 114859601
methyl 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 114454668
methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62393854
methyl 2-[hydroxy-(2-methoxyphenyl)methyl]-3-methylbutanoate
CID 62393869
ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 66155697
methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 62393861
methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate
CID 62395965
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 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate (CID 114859951) is methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(O)c1cc(Cl)ccc1F.
What is the InChIKey of methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate?
The InChIKey is QANGZKSWZXEBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO3/c1-7(2)11(13(17)18-3)12(16)9-6-8(14)4-5-10(9)15/h4-7,11-12,16H,1-3H3.
What are the key properties of methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate?
methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate has a molecular weight of 274.72 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate is sourced from PubChem (CID 114859951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).