1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride

C12H14ClF2N3O3 — CID 119947800

IUPAC1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1nc(-c2ccc(OC(F)F)c(OC)c2)no1.Cl
InChIInChI=1S/C12H13F2N3O3.ClH/c1-15-6-10-16-11(17-20-10)7-3-4-8(19-12(13)14)9(5-7)18-2;/h3-5,12,15H,6H2,1-2H3;1H
InChIKeyDREBPLQHTPGVCE-UHFFFAOYSA-N
MW321.71 g/mol
LogP2.49
Rot. Bonds6

About 1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride

1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119947800) has the molecular formula C12H14ClF2N3O3 and a molecular weight of 321.71 g/mol. Its IUPAC name is 1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
PubChem CID119947800
Molecular FormulaC12H14ClF2N3O3
Molecular Weight321.71 g/mol
Exact Mass321.07
IUPAC Name1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1nc(-c2ccc(OC(F)F)c(OC)c2)no1.Cl
InChIInChI=1S/C12H13F2N3O3.ClH/c1-15-6-10-16-11(17-20-10)7-3-4-8(19-12(13)14)9(5-7)18-2;/h3-5,12,15H,6H2,1-2H3;1H
InChIKeyDREBPLQHTPGVCE-UHFFFAOYSA-N
XLogP2.49
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.71
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline
CID 55409680
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)propan-1-amine
CID 112802176
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 60537327
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817284
2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912734
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63345956
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46544196
5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326293
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817377

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride (CID 119947800) is 1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride is CNCc1nc(-c2ccc(OC(F)F)c(OC)c2)no1.Cl.
What is the InChIKey of 1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is DREBPLQHTPGVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O3.ClH/c1-15-6-10-16-11(17-20-10)7-3-4-8(19-12(13)14)9(5-7)18-2;/h3-5,12,15H,6H2,1-2H3;1H.
What are the key properties of 1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride?
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 321.71 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119947800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).