5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole

C15H7Cl2F3N2O2 — CID 175183113

IUPAC5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole
SMILESFc1ccc(Oc2cccc(-c3noc(C(F)(F)Cl)n3)c2)c(Cl)c1
InChIInChI=1S/C15H7Cl2F3N2O2/c16-11-7-9(18)4-5-12(11)23-10-3-1-2-8(6-10)13-21-14(24-22-13)15(17,19)20/h1-7H
InChIKeyIXAAIKRRIMXEDE-UHFFFAOYSA-N
MW375.13 g/mol
LogP5.61
Rot. Bonds4

About 5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole

5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 175183113) has the molecular formula C15H7Cl2F3N2O2 and a molecular weight of 375.13 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole
PubChem CID175183113
Molecular FormulaC15H7Cl2F3N2O2
Molecular Weight375.13 g/mol
Exact Mass373.98
IUPAC Name5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole
SMILESFc1ccc(Oc2cccc(-c3noc(C(F)(F)Cl)n3)c2)c(Cl)c1
InChIInChI=1S/C15H7Cl2F3N2O2/c16-11-7-9(18)4-5-12(11)23-10-3-1-2-8(6-10)13-21-14(24-22-13)15(17,19)20/h1-7H
InChIKeyIXAAIKRRIMXEDE-UHFFFAOYSA-N
XLogP5.61
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.13
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[chloro(difluoro)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazole
CID 175189888
3-(3-fluorophenyl)-5-(trichloromethyl)-1,2,4-oxadiazole
CID 59651736
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
2-chloro-N-[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-(trifluoromethyl)aniline
CID 175179342
N-[2-[3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]acetamide
CID 167750655
[3-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-(1-methylpyrazol-4-yl)methanethiol
CID 175364924
2-[3-(2-chloro-4-fluorophenoxy)phenyl]ethanamine
CID 63941559
[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride
CID 175801188
5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 46044035
3-(3-fluorophenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 139220637
5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-[1-(6-chloro-2-pyridinyl)ethyl]pyrimidin-2-amine
CID 155744159
5-[(2-chloro-4-phenylphenoxy)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 18290343

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole (CID 175183113) is 5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole is Fc1ccc(Oc2cccc(-c3noc(C(F)(F)Cl)n3)c2)c(Cl)c1.
What is the InChIKey of 5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is IXAAIKRRIMXEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2F3N2O2/c16-11-7-9(18)4-5-12(11)23-10-3-1-2-8(6-10)13-21-14(24-22-13)15(17,19)20/h1-7H.
What are the key properties of 5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole?
5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 375.13 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(difluoro)methyl]-3-[3-(2-chloro-4-fluorophenoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 175183113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).