4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one

C16H18F2N2O2 — CID 135369055

IUPAC4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(F)cc2F)n1CC1CCCCC1
InChIInChI=1S/C16H18F2N2O2/c17-13-7-6-12(14(18)9-13)8-15-19-22-16(21)20(15)10-11-4-2-1-3-5-11/h6-7,9,11H,1-5,8,10H2
InChIKeyMLZFLLDMYMDTSS-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.29
Rot. Bonds4

About 4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one

4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135369055) has the molecular formula C16H18F2N2O2 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID135369055
Molecular FormulaC16H18F2N2O2
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccc(F)cc2F)n1CC1CCCCC1
InChIInChI=1S/C16H18F2N2O2/c17-13-7-6-12(14(18)9-13)8-15-19-22-16(21)20(15)10-11-4-2-1-3-5-11/h6-7,9,11H,1-5,8,10H2
InChIKeyMLZFLLDMYMDTSS-UHFFFAOYSA-N
XLogP3.29
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one (CID 135369055) is 4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2ccc(F)cc2F)n1CC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is MLZFLLDMYMDTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O2/c17-13-7-6-12(14(18)9-13)8-15-19-22-16(21)20(15)10-11-4-2-1-3-5-11/h6-7,9,11H,1-5,8,10H2.
What are the key properties of 4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one?
4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 308.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135369055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).