5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole

C16H20ClFN2O — CID 59405503

IUPAC5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole
SMILESCC(C)(C)CCCc1noc(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C16H20ClFN2O/c1-16(2,3)8-4-5-14-19-15(21-20-14)9-11-6-7-12(18)10-13(11)17/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyGGLNANTYQFRXCC-UHFFFAOYSA-N
MW310.80 g/mol
LogP4.82
Rot. Bonds5

About 5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole

5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole (PubChem CID 59405503) has the molecular formula C16H20ClFN2O and a molecular weight of 310.80 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole
PubChem CID59405503
Molecular FormulaC16H20ClFN2O
Molecular Weight310.80 g/mol
Exact Mass310.12
IUPAC Name5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole
SMILESCC(C)(C)CCCc1noc(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C16H20ClFN2O/c1-16(2,3)8-4-5-14-19-15(21-20-14)9-11-6-7-12(18)10-13(11)17/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyGGLNANTYQFRXCC-UHFFFAOYSA-N
XLogP4.82
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole (CID 59405503) is 5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole is CC(C)(C)CCCc1noc(Cc2ccc(F)cc2Cl)n1.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole?
The InChIKey is GGLNANTYQFRXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O/c1-16(2,3)8-4-5-14-19-15(21-20-14)9-11-6-7-12(18)10-13(11)17/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole?
5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole has a molecular weight of 310.80 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methyl]-3-(4,4-dimethylpentyl)-1,2,4-oxadiazole is sourced from PubChem (CID 59405503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).