methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate

C14H18F2O4 — CID 62395965

IUPACmethyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1ccccc1OC(F)F
InChIInChI=1S/C14H18F2O4/c1-8(2)11(13(18)19-3)12(17)9-6-4-5-7-10(9)20-14(15)16/h4-8,11-12,14,17H,1-3H3
InChIKeyLAZIRIHKRHYWCY-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.77
Rot. Bonds6

About methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate

methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate (PubChem CID 62395965) has the molecular formula C14H18F2O4 and a molecular weight of 288.29 g/mol. Its IUPAC name is methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate
PubChem CID62395965
Molecular FormulaC14H18F2O4
Molecular Weight288.29 g/mol
Exact Mass288.12
IUPAC Namemethyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1ccccc1OC(F)F
InChIInChI=1S/C14H18F2O4/c1-8(2)11(13(18)19-3)12(17)9-6-4-5-7-10(9)20-14(15)16/h4-8,11-12,14,17H,1-3H3
InChIKeyLAZIRIHKRHYWCY-UHFFFAOYSA-N
XLogP2.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[hydroxy-(2-methoxyphenyl)methyl]-3-methylbutanoate
CID 62393869
methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 62393861
1-[2-(difluoromethoxy)phenyl]-2-methylpropan-1-ol
CID 63894804
3-[2-(difluoromethoxy)phenyl]-2,3-dihydroxypropanamide
CID 171868513
2-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]propanamide
CID 43709973
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methoxypropanamide
CID 112685807
methyl 2-[1-[2-(difluoromethoxy)phenyl]ethylamino]butanoate
CID 115352796
methyl 4-amino-3-[2-(difluoromethoxy)phenyl]butanoate
CID 66098301
methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396569
methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate
CID 171243498
methyl (2S,3R)-2-amino-3-hydroxy-3-(2-methoxyphenyl)propanoate
CID 11780290
methyl (2R)-3-[2-(difluoromethoxy)phenyl]-2-hydroxypropanoate
CID 131742808

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate (CID 62395965) is methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(O)c1ccccc1OC(F)F.
What is the InChIKey of methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate?
The InChIKey is LAZIRIHKRHYWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O4/c1-8(2)11(13(18)19-3)12(17)9-6-4-5-7-10(9)20-14(15)16/h4-8,11-12,14,17H,1-3H3.
What are the key properties of methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate?
methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate has a molecular weight of 288.29 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate is sourced from PubChem (CID 62395965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).