2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole

C13H14F2N2O2 — CID 170756634

IUPAC2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCOc1ccccc1C(F)(F)c1nnc(C(C)C)o1
InChIInChI=1S/C13H14F2N2O2/c1-8(2)11-16-17-12(19-11)13(14,15)9-6-4-5-7-10(9)18-3/h4-8H,1-3H3
InChIKeyXTLIIRRBDFFWNN-UHFFFAOYSA-N
MW268.26 g/mol
LogP3.34
Rot. Bonds4

About 2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole

2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole (PubChem CID 170756634) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
PubChem CID170756634
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Name2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCOc1ccccc1C(F)(F)c1nnc(C(C)C)o1
InChIInChI=1S/C13H14F2N2O2/c1-8(2)11-16-17-12(19-11)13(14,15)9-6-4-5-7-10(9)18-3/h4-8H,1-3H3
InChIKeyXTLIIRRBDFFWNN-UHFFFAOYSA-N
XLogP3.34
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;1-methoxy-2-(trifluoromethyl)benzene
CID 143508037
1,1-difluoro-1-(2-methoxyphenyl)-N-methylpropan-2-amine
CID 105468433
[4-(2-methoxyphenyl)piperazin-1-yl]-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methanone
CID 110393038
(2S)-1,1-bis(2-methoxyphenyl)propane-1,2-diol
CID 7707238
N-[difluoro-(2-methoxyphenyl)methyl]-N-ethylethanamine
CID 10082529
1-methoxy-2-(3,3,3-trifluoropropyl)benzene
CID 162553251
2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169023583
1,2-dimethoxybenzene;dihydrochloride
CID 19834650
azane;1,2-dimethoxybenzene
CID 174437926
1-[[dimethoxy-(2-methoxyphenyl)methyl]sulfanyl-dimethoxymethyl]-2-methoxybenzene
CID 70144113
2-fluoro-2-(2-methoxyphenyl)propan-1-amine
CID 84718782
1-[(1R)-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 97273170

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole (CID 170756634) is 2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole is COc1ccccc1C(F)(F)c1nnc(C(C)C)o1.
What is the InChIKey of 2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The InChIKey is XTLIIRRBDFFWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c1-8(2)11-16-17-12(19-11)13(14,15)9-6-4-5-7-10(9)18-3/h4-8H,1-3H3.
What are the key properties of 2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole has a molecular weight of 268.26 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(2-methoxyphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 170756634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).