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

C16H20ClF2N3O4 — CID 120955603

IUPAC[4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride
SMILESCOc1cc(-c2noc(C3(CN)CCOCC3)n2)ccc1OC(F)F.Cl
InChIInChI=1S/C16H19F2N3O4.ClH/c1-22-12-8-10(2-3-11(12)24-15(17)18)13-20-14(25-21-13)16(9-19)4-6-23-7-5-16;/h2-3,8,15H,4-7,9,19H2,1H3;1H
InChIKeyBJANFNWFRUHVJM-UHFFFAOYSA-N
MW391.80 g/mol
LogP2.78
Rot. Bonds6

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

[4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride (PubChem CID 120955603) has the molecular formula C16H20ClF2N3O4 and a molecular weight of 391.80 g/mol. Its IUPAC name is [4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride
PubChem CID120955603
Molecular FormulaC16H20ClF2N3O4
Molecular Weight391.80 g/mol
Exact Mass391.11
IUPAC Name[4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride
SMILESCOc1cc(-c2noc(C3(CN)CCOCC3)n2)ccc1OC(F)F.Cl
InChIInChI=1S/C16H19F2N3O4.ClH/c1-22-12-8-10(2-3-11(12)24-15(17)18)13-20-14(25-21-13)16(9-19)4-6-23-7-5-16;/h2-3,8,15H,4-7,9,19H2,1H3;1H
InChIKeyBJANFNWFRUHVJM-UHFFFAOYSA-N
XLogP2.78
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.80
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride with MolForge

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Related Compounds

[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 115440111
[4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 106847445
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 120835627
5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326293
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120775991
[4-(3,4-dimethoxyphenyl)oxan-4-yl]methanamine;hydrochloride
CID 2852629
[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 115436512
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 47007430
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride?
The IUPAC name of [4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride (CID 120955603) is [4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride.
What is the SMILES notation for [4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride?
The canonical SMILES for [4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride is COc1cc(-c2noc(C3(CN)CCOCC3)n2)ccc1OC(F)F.Cl.
What is the InChIKey of [4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride?
The InChIKey is BJANFNWFRUHVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O4.ClH/c1-22-12-8-10(2-3-11(12)24-15(17)18)13-20-14(25-21-13)16(9-19)4-6-23-7-5-16;/h2-3,8,15H,4-7,9,19H2,1H3;1H.
What are the key properties of [4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride?
[4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride has a molecular weight of 391.80 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 120955603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).