(3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine

C9H7ClFN3O — CID 22075472

IUPAC(3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine
SMILESNC(c1ncon1)c1cccc(Cl)c1F
InChIInChI=1S/C9H7ClFN3O/c10-6-3-1-2-5(7(6)11)8(12)9-13-4-15-14-9/h1-4,8H,12H2
InChIKeyWQRWLHUHIJSMTK-UHFFFAOYSA-N
MW227.63 g/mol
LogP1.91
Rot. Bonds2

About (3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine

(3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine (PubChem CID 22075472) has the molecular formula C9H7ClFN3O and a molecular weight of 227.63 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine
PubChem CID22075472
Molecular FormulaC9H7ClFN3O
Molecular Weight227.63 g/mol
Exact Mass227.03
IUPAC Name(3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine
SMILESNC(c1ncon1)c1cccc(Cl)c1F
InChIInChI=1S/C9H7ClFN3O/c10-6-3-1-2-5(7(6)11)8(12)9-13-4-15-14-9/h1-4,8H,12H2
InChIKeyWQRWLHUHIJSMTK-UHFFFAOYSA-N
XLogP1.91
TPSA64.94 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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine?
The IUPAC name of (3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine (CID 22075472) is (3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine?
The canonical SMILES for (3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine is NC(c1ncon1)c1cccc(Cl)c1F.
What is the InChIKey of (3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine?
The InChIKey is WQRWLHUHIJSMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3O/c10-6-3-1-2-5(7(6)11)8(12)9-13-4-15-14-9/h1-4,8H,12H2.
What are the key properties of (3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine?
(3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine has a molecular weight of 227.63 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-(1,2,4-oxadiazol-3-yl)methanamine is sourced from PubChem (CID 22075472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).