3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol

C13H14F2N2O4 — CID 63345956

IUPAC3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
SMILESCOc1ccc(-c2noc(CC(O)C(F)F)n2)cc1OC
InChIInChI=1S/C13H14F2N2O4/c1-19-9-4-3-7(5-10(9)20-2)13-16-11(21-17-13)6-8(18)12(14)15/h3-5,8,12,18H,6H2,1-2H3
InChIKeyONZFQUNXCSOUHF-UHFFFAOYSA-N
MW300.26 g/mol
LogP1.92
Rot. Bonds6

About 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol

3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol (PubChem CID 63345956) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
PubChem CID63345956
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
SMILESCOc1ccc(-c2noc(CC(O)C(F)F)n2)cc1OC
InChIInChI=1S/C13H14F2N2O4/c1-19-9-4-3-7(5-10(9)20-2)13-16-11(21-17-13)6-8(18)12(14)15/h3-5,8,12,18H,6H2,1-2H3
InChIKeyONZFQUNXCSOUHF-UHFFFAOYSA-N
XLogP1.92
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)-5-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,2,4-oxadiazole
CID 75370380
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
CID 19658114
1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106950862
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 16779156
1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride
CID 119948113
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 78912899

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol (CID 63345956) is 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol is COc1ccc(-c2noc(CC(O)C(F)F)n2)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol?
The InChIKey is ONZFQUNXCSOUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-19-9-4-3-7(5-10(9)20-2)13-16-11(21-17-13)6-8(18)12(14)15/h3-5,8,12,18H,6H2,1-2H3.
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol?
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol has a molecular weight of 300.26 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 63345956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).