methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate

C14H19FO3 — CID 62396569

IUPACmethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1ccc(F)cc1C
InChIInChI=1S/C14H19FO3/c1-8(2)12(14(17)18-4)13(16)11-6-5-10(15)7-9(11)3/h5-8,12-13,16H,1-4H3
InChIKeyKAHKFADCHKCRPM-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.61
Rot. Bonds4

About methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate

methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate (PubChem CID 62396569) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate
PubChem CID62396569
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Namemethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1ccc(F)cc1C
InChIInChI=1S/C14H19FO3/c1-8(2)12(14(17)18-4)13(16)11-6-5-10(15)7-9(11)3/h5-8,12-13,16H,1-4H3
InChIKeyKAHKFADCHKCRPM-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62393854
methyl (2S)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetate
CID 129367520
methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 114859951
methyl 2-[(5-bromo-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 55071559
methyl 2-(4-fluoro-2-hydroxyphenyl)propanoate
CID 57447177
ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate
CID 83043681
1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol
CID 103457195
methyl 2-(2,5-difluorophenyl)propanoate
CID 62801922
1-(dimethoxymethyl)-4-fluoro-2-methylbenzene
CID 135381934
2-(4-fluoro-2-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 62136005
methyl 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 114454668
methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 62365461

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate (CID 62396569) is methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(O)c1ccc(F)cc1C.
What is the InChIKey of methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate?
The InChIKey is KAHKFADCHKCRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c1-8(2)12(14(17)18-4)13(16)11-6-5-10(15)7-9(11)3/h5-8,12-13,16H,1-4H3.
What are the key properties of methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate?
methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate has a molecular weight of 254.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate is sourced from PubChem (CID 62396569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).