methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate

C13H16F2O4 — CID 55048145

IUPACmethyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate
SMILESCOC(=O)C(C)(O)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H16F2O4/c1-13(17,11(16)18-2)8-7-9-3-5-10(6-4-9)19-12(14)15/h3-6,12,17H,7-8H2,1-2H3
InChIKeyMEJBRQFMTUSIJV-UHFFFAOYSA-N
MW274.26 g/mol
LogP2.14
Rot. Bonds6

About methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate

methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate (PubChem CID 55048145) has the molecular formula C13H16F2O4 and a molecular weight of 274.26 g/mol. Its IUPAC name is methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate
PubChem CID55048145
Molecular FormulaC13H16F2O4
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC Namemethyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate
SMILESCOC(=O)C(C)(O)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H16F2O4/c1-13(17,11(16)18-2)8-7-9-3-5-10(6-4-9)19-12(14)15/h3-6,12,17H,7-8H2,1-2H3
InChIKeyMEJBRQFMTUSIJV-UHFFFAOYSA-N
XLogP2.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(difluoromethoxy)phenyl]-1,1-difluoro-2-methylbutan-2-ol
CID 80605943
methyl 2-[4-(difluoromethoxy)phenyl]-2-hydroxypropanoate
CID 62214131
1-(3,3-difluorobutyl)-4-(difluoromethoxy)benzene
CID 142625431
ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate
CID 60786071
4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 43754267
5-[4-(difluoromethoxy)phenyl]-3-methyl-3-(methylamino)pentanoic acid
CID 65236992
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine
CID 64866431
5-[4-(difluoromethoxy)phenyl]-3-methyl-3-(methylamino)pentan-1-ol
CID 65234748
(2S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 94018114
2-[4-(difluoromethoxy)phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109978
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-4-methylbenzamide
CID 7997620
1-(difluoromethoxy)-4-[2-(4-methoxyphenyl)ethyl]benzene
CID 19436013

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate?
The IUPAC name of methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate (CID 55048145) is methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate.
What is the SMILES notation for methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate?
The canonical SMILES for methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate is COC(=O)C(C)(O)CCc1ccc(OC(F)F)cc1.
What is the InChIKey of methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate?
The InChIKey is MEJBRQFMTUSIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4/c1-13(17,11(16)18-2)8-7-9-3-5-10(6-4-9)19-12(14)15/h3-6,12,17H,7-8H2,1-2H3.
What are the key properties of methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate?
methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate has a molecular weight of 274.26 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 55048145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).