3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine

C14H17F2N3O3 — CID 120835627

IUPAC3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCOc1cc(-c2noc(C(C)C(C)N)n2)ccc1OC(F)F
InChIInChI=1S/C14H17F2N3O3/c1-7(8(2)17)13-18-12(19-22-13)9-4-5-10(21-14(15)16)11(6-9)20-3/h4-8,14H,17H2,1-3H3
InChIKeyVTROVAPCFGEZFS-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.80
Rot. Bonds6

About 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine

3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 120835627) has the molecular formula C14H17F2N3O3 and a molecular weight of 313.30 g/mol. Its IUPAC name is 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID120835627
Molecular FormulaC14H17F2N3O3
Molecular Weight313.30 g/mol
Exact Mass313.12
IUPAC Name3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCOc1cc(-c2noc(C(C)C(C)N)n2)ccc1OC(F)F
InChIInChI=1S/C14H17F2N3O3/c1-7(8(2)17)13-18-12(19-22-13)9-4-5-10(21-14(15)16)11(6-9)20-3/h4-8,14H,17H2,1-3H3
InChIKeyVTROVAPCFGEZFS-UHFFFAOYSA-N
XLogP2.80
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326293
(1R)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901771
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
3-(3,4-dimethoxyphenyl)-5-[(1S)-1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazole
CID 2203125
4-[5-[(1R)-1-aminoethyl]-1,2,4-oxadiazol-3-yl]-2-methoxyphenol
CID 136969288
(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 93251327
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106789680
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 43630163
3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63351950
(1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900276
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
3-(3,4-dimethoxyphenyl)-5-[1-(4-methylphenoxy)ethyl]-1,2,4-oxadiazole
CID 3160232

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 120835627) is 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is COc1cc(-c2noc(C(C)C(C)N)n2)ccc1OC(F)F.
What is the InChIKey of 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is VTROVAPCFGEZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O3/c1-7(8(2)17)13-18-12(19-22-13)9-4-5-10(21-14(15)16)11(6-9)20-3/h4-8,14H,17H2,1-3H3.
What are the key properties of 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 313.30 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 120835627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).