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

C9H7ClFN3O — CID 96909136

IUPAC(S)-(4-chloro-3-fluorophenyl)-(1,3,4-oxadiazol-2-yl)methanamine
SMILESN[C@@H](c1ccc(Cl)c(F)c1)c1nnco1
InChIInChI=1S/C9H7ClFN3O/c10-6-2-1-5(3-7(6)11)8(12)9-14-13-4-15-9/h1-4,8H,12H2/t8-/m0/s1
InChIKeyWHSGLTFVZQBQMQ-QMMMGPOBSA-N
MW227.63 g/mol
LogP1.91
Rot. Bonds2

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

(S)-(4-chloro-3-fluorophenyl)-(1,3,4-oxadiazol-2-yl)methanamine (PubChem CID 96909136) has the molecular formula C9H7ClFN3O and a molecular weight of 227.63 g/mol. Its IUPAC name is (S)-(4-chloro-3-fluorophenyl)-(1,3,4-oxadiazol-2-yl)methanamine.

Molecular Properties

Compound Name(S)-(4-chloro-3-fluorophenyl)-(1,3,4-oxadiazol-2-yl)methanamine
PubChem CID96909136
Molecular FormulaC9H7ClFN3O
Molecular Weight227.63 g/mol
Exact Mass227.03
IUPAC Name(S)-(4-chloro-3-fluorophenyl)-(1,3,4-oxadiazol-2-yl)methanamine
SMILESN[C@@H](c1ccc(Cl)c(F)c1)c1nnco1
InChIInChI=1S/C9H7ClFN3O/c10-6-2-1-5(3-7(6)11)8(12)9-14-13-4-15-9/h1-4,8H,12H2/t8-/m0/s1
InChIKeyWHSGLTFVZQBQMQ-QMMMGPOBSA-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 (S)-(4-chloro-3-fluorophenyl)-(1,3,4-oxadiazol-2-yl)methanamine?
The IUPAC name of (S)-(4-chloro-3-fluorophenyl)-(1,3,4-oxadiazol-2-yl)methanamine (CID 96909136) is (S)-(4-chloro-3-fluorophenyl)-(1,3,4-oxadiazol-2-yl)methanamine.
What is the SMILES notation for (S)-(4-chloro-3-fluorophenyl)-(1,3,4-oxadiazol-2-yl)methanamine?
The canonical SMILES for (S)-(4-chloro-3-fluorophenyl)-(1,3,4-oxadiazol-2-yl)methanamine is N[C@@H](c1ccc(Cl)c(F)c1)c1nnco1.
What is the InChIKey of (S)-(4-chloro-3-fluorophenyl)-(1,3,4-oxadiazol-2-yl)methanamine?
The InChIKey is WHSGLTFVZQBQMQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H7ClFN3O/c10-6-2-1-5(3-7(6)11)8(12)9-14-13-4-15-9/h1-4,8H,12H2/t8-/m0/s1.
What are the key properties of (S)-(4-chloro-3-fluorophenyl)-(1,3,4-oxadiazol-2-yl)methanamine?
(S)-(4-chloro-3-fluorophenyl)-(1,3,4-oxadiazol-2-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 (S)-(4-chloro-3-fluorophenyl)-(1,3,4-oxadiazol-2-yl)methanamine is sourced from PubChem (CID 96909136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).