3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one

C17H19F3N2O2 — CID 135371183

IUPAC3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESCc1cc(F)ccc1Cn1c(CC2CCC(F)(F)CC2)noc1=O
InChIInChI=1S/C17H19F3N2O2/c1-11-8-14(18)3-2-13(11)10-22-15(21-24-16(22)23)9-12-4-6-17(19,20)7-5-12/h2-3,8,12H,4-7,9-10H2,1H3
InChIKeyFXZIAEUKQDKWEX-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.70
Rot. Bonds4

About 3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one

3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135371183) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID135371183
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESCc1cc(F)ccc1Cn1c(CC2CCC(F)(F)CC2)noc1=O
InChIInChI=1S/C17H19F3N2O2/c1-11-8-14(18)3-2-13(11)10-22-15(21-24-16(22)23)9-12-4-6-17(19,20)7-5-12/h2-3,8,12H,4-7,9-10H2,1H3
InChIKeyFXZIAEUKQDKWEX-UHFFFAOYSA-N
XLogP3.70
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one (CID 135371183) is 3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one is Cc1cc(F)ccc1Cn1c(CC2CCC(F)(F)CC2)noc1=O.
What is the InChIKey of 3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is FXZIAEUKQDKWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-11-8-14(18)3-2-13(11)10-22-15(21-24-16(22)23)9-12-4-6-17(19,20)7-5-12/h2-3,8,12H,4-7,9-10H2,1H3.
What are the key properties of 3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one?
3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 340.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluorocyclohexyl)methyl]-4-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135371183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).