[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride

C10H8Cl2F3N3O — CID 175801188

IUPAC[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(-c2noc(C(F)(F)Cl)n2)cc1F
InChIInChI=1S/C10H7ClF3N3O.ClH/c11-10(13,14)9-16-8(17-18-9)5-1-2-6(4-15)7(12)3-5;/h1-3H,4,15H2;1H
InChIKeyLEJMIZOIFCZCTM-UHFFFAOYSA-N
MW314.09 g/mol
LogP3.04
Rot. Bonds3

About [4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride

[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride (PubChem CID 175801188) has the molecular formula C10H8Cl2F3N3O and a molecular weight of 314.09 g/mol. Its IUPAC name is [4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride
PubChem CID175801188
Molecular FormulaC10H8Cl2F3N3O
Molecular Weight314.09 g/mol
Exact Mass313.00
IUPAC Name[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(-c2noc(C(F)(F)Cl)n2)cc1F
InChIInChI=1S/C10H7ClF3N3O.ClH/c11-10(13,14)9-16-8(17-18-9)5-1-2-6(4-15)7(12)3-5;/h1-3H,4,15H2;1H
InChIKeyLEJMIZOIFCZCTM-UHFFFAOYSA-N
XLogP3.04
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.09
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride?
The IUPAC name of [4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride (CID 175801188) is [4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride.
What is the SMILES notation for [4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride?
The canonical SMILES for [4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride is Cl.NCc1ccc(-c2noc(C(F)(F)Cl)n2)cc1F.
What is the InChIKey of [4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride?
The InChIKey is LEJMIZOIFCZCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3O.ClH/c11-10(13,14)9-16-8(17-18-9)5-1-2-6(4-15)7(12)3-5;/h1-3H,4,15H2;1H.
What are the key properties of [4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride?
[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride has a molecular weight of 314.09 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride is sourced from PubChem (CID 175801188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).