1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C13H15ClF3N3O — CID 120866605

IUPAC1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(C(F)(F)c2ccc(F)cc2)n1.Cl
InChIInChI=1S/C13H14F3N3O.ClH/c1-8(17-2)7-11-18-12(20-19-11)13(15,16)9-3-5-10(14)6-4-9;/h3-6,8,17H,7H2,1-2H3;1H
InChIKeyBPRPGPJMUCOTSN-UHFFFAOYSA-N
MW321.73 g/mol
LogP2.92
Rot. Bonds5

About 1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120866605) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is 1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120866605
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(C(F)(F)c2ccc(F)cc2)n1.Cl
InChIInChI=1S/C13H14F3N3O.ClH/c1-8(17-2)7-11-18-12(20-19-11)13(15,16)9-3-5-10(14)6-4-9;/h3-6,8,17H,7H2,1-2H3;1H
InChIKeyBPRPGPJMUCOTSN-UHFFFAOYSA-N
XLogP2.92
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869383
1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866174
N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120866073
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115079251
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115079254
1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867125
1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866023
1-[5-(5-fluoro-3-methyl-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865361
1-[5-[(E)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866765
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866083
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
7-fluoro-4-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-1H-quinolin-2-one
CID 120869346

Frequently Asked Questions

What is the IUPAC name of 1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120866605) is 1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(C(F)(F)c2ccc(F)cc2)n1.Cl.
What is the InChIKey of 1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is BPRPGPJMUCOTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O.ClH/c1-8(17-2)7-11-18-12(20-19-11)13(15,16)9-3-5-10(14)6-4-9;/h3-6,8,17H,7H2,1-2H3;1H.
What are the key properties of 1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 321.73 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[difluoro-(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120866605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).