3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one

C17H17ClF4N2O2 — CID 142465565

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H17ClF4N2O2/c18-13-2-1-3-14(19)12(13)8-15-23-26-16(25)24(15)9-10-4-6-11(7-5-10)17(20,21)22/h1-3,10-11H,4-9H2
InChIKeyBCBZYNMYJJZKIE-UHFFFAOYSA-N
MW392.78 g/mol
LogP4.59
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one

3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one (PubChem CID 142465565) has the molecular formula C17H17ClF4N2O2 and a molecular weight of 392.78 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one
PubChem CID142465565
Molecular FormulaC17H17ClF4N2O2
Molecular Weight392.78 g/mol
Exact Mass392.09
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2c(F)cccc2Cl)n1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H17ClF4N2O2/c18-13-2-1-3-14(19)12(13)8-15-23-26-16(25)24(15)9-10-4-6-11(7-5-10)17(20,21)22/h1-3,10-11H,4-9H2
InChIKeyBCBZYNMYJJZKIE-UHFFFAOYSA-N
XLogP4.59
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one (CID 142465565) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2c(F)cccc2Cl)n1CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is BCBZYNMYJJZKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF4N2O2/c18-13-2-1-3-14(19)12(13)8-15-23-26-16(25)24(15)9-10-4-6-11(7-5-10)17(20,21)22/h1-3,10-11H,4-9H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one?
3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 392.78 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 142465565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).