3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine

C9H7ClFN3O — CID 63086855

IUPAC3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine
SMILESCNc1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C9H7ClFN3O/c1-12-9-13-8(14-15-9)5-2-3-7(11)6(10)4-5/h2-4H,1H3,(H,12,13,14)
InChIKeyVQRLDQBKWQLWBL-UHFFFAOYSA-N
MW227.63 g/mol
LogP2.57
Rot. Bonds2

About 3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine

3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine (PubChem CID 63086855) has the molecular formula C9H7ClFN3O and a molecular weight of 227.63 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine
PubChem CID63086855
Molecular FormulaC9H7ClFN3O
Molecular Weight227.63 g/mol
Exact Mass227.03
IUPAC Name3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine
SMILESCNc1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C9H7ClFN3O/c1-12-9-13-8(14-15-9)5-2-3-7(11)6(10)4-5/h2-4H,1H3,(H,12,13,14)
InChIKeyVQRLDQBKWQLWBL-UHFFFAOYSA-N
XLogP2.57
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.63
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine (CID 63086855) is 3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine is CNc1nc(-c2ccc(F)c(Cl)c2)no1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine?
The InChIKey is VQRLDQBKWQLWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3O/c1-12-9-13-8(14-15-9)5-2-3-7(11)6(10)4-5/h2-4H,1H3,(H,12,13,14).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine?
3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine has a molecular weight of 227.63 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 63086855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).