2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole

C11H9ClF2N2O — CID 82815077

IUPAC2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(F)c(-c2nnc(C(C)Cl)o2)c1F
InChIInChI=1S/C11H9ClF2N2O/c1-5-3-4-7(13)8(9(5)14)11-16-15-10(17-11)6(2)12/h3-4,6H,1-2H3
InChIKeyKFVAACXRXJLZBH-UHFFFAOYSA-N
MW258.65 g/mol
LogP3.62
Rot. Bonds2

About 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole

2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 82815077) has the molecular formula C11H9ClF2N2O and a molecular weight of 258.65 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole
PubChem CID82815077
Molecular FormulaC11H9ClF2N2O
Molecular Weight258.65 g/mol
Exact Mass258.04
IUPAC Name2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(F)c(-c2nnc(C(C)Cl)o2)c1F
InChIInChI=1S/C11H9ClF2N2O/c1-5-3-4-7(13)8(9(5)14)11-16-15-10(17-11)6(2)12/h3-4,6H,1-2H3
InChIKeyKFVAACXRXJLZBH-UHFFFAOYSA-N
XLogP3.62
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1-chloroethyl)-5-(2,6-difluorophenyl)-1,3,4-oxadiazole
CID 43513099
2-(1-chloroethyl)-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 16768252
2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 86314511
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole
CID 82819191
2-(1-chloroethyl)-5-(5-fluoro-3-pyridinyl)-1,3,4-oxadiazole
CID 104785718
2-(1-chloroethyl)-5-(furan-3-yl)-1,3,4-oxadiazole
CID 43513112
2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
CID 55087095
N-[1-[5-(2-bromo-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 114560892
2-(3-bromothiophen-2-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 63796850
2-(difluoromethyl)-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole
CID 126507083
2-(5-bromo-2-pyridinyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 62958955

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole (CID 82815077) is 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(F)c(-c2nnc(C(C)Cl)o2)c1F.
What is the InChIKey of 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is KFVAACXRXJLZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O/c1-5-3-4-7(13)8(9(5)14)11-16-15-10(17-11)6(2)12/h3-4,6H,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole?
2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 258.65 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 82815077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).