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

C13H16ClFO3 — CID 114454668

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

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

methyl 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-methylbutanoate (PubChem CID 114454668) has the molecular formula C13H16ClFO3 and a molecular weight of 274.72 g/mol. Its IUPAC name is methyl 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
PubChem CID114454668
Molecular FormulaC13H16ClFO3
Molecular Weight274.72 g/mol
Exact Mass274.08
IUPAC Namemethyl 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H16ClFO3/c1-7(2)11(13(17)18-3)12(16)8-4-9(14)6-10(15)5-8/h4-7,11-12,16H,1-3H3
InChIKeyQJURYHNDRQDYNT-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-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 114859951
2-chloro-N-[1-(3-chloro-5-fluorophenyl)-1-hydroxypropan-2-yl]acetamide
CID 146098485
methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
CID 55071607
methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396569
methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 114453703
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol
CID 130683102
methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
CID 55071608
methyl 2-[hydroxy-(3-methoxyphenyl)methyl]-3-methylbutanoate
CID 62394027
N-[4-(3-chloro-5-fluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882627
methyl 2-[(5-bromo-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 55071559
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol;hydrochloride
CID 171262344
methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate
CID 114453677

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-methylbutanoate (CID 114454668) is methyl 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(O)c1cc(F)cc(Cl)c1.
What is the InChIKey of methyl 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-methylbutanoate?
The InChIKey is QJURYHNDRQDYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO3/c1-7(2)11(13(17)18-3)12(16)8-4-9(14)6-10(15)5-8/h4-7,11-12,16H,1-3H3.
What are the key properties of methyl 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-methylbutanoate?
methyl 2-[(3-chloro-5-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-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-methylbutanoate is sourced from PubChem (CID 114454668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).