N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline

C17H14F3N3O3 — CID 55409680

IUPACN-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline
SMILESCOc1cc(-c2noc(CNc3cccc(F)c3)n2)ccc1OC(F)F
InChIInChI=1S/C17H14F3N3O3/c1-24-14-7-10(5-6-13(14)25-17(19)20)16-22-15(26-23-16)9-21-12-4-2-3-11(18)8-12/h2-8,17,21H,9H2,1H3
InChIKeyFKMXBQDNKHIUEQ-UHFFFAOYSA-N
MW365.31 g/mol
LogP4.10
Rot. Bonds7

About N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline

N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline (PubChem CID 55409680) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline.

Molecular Properties

Compound NameN-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline
PubChem CID55409680
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC NameN-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline
SMILESCOc1cc(-c2noc(CNc3cccc(F)c3)n2)ccc1OC(F)F
InChIInChI=1S/C17H14F3N3O3/c1-24-14-7-10(5-6-13(14)25-17(19)20)16-22-15(26-23-16)9-21-12-4-2-3-11(18)8-12/h2-8,17,21H,9H2,1H3
InChIKeyFKMXBQDNKHIUEQ-UHFFFAOYSA-N
XLogP4.10
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
3-(1-cyclopropyltetrazol-5-yl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55565505
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 60537327
1-[3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]ethanone
CID 51225071
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitroaniline
CID 51224596
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)propan-1-amine
CID 112802176
5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326293
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46544196
2,3-dichloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436861

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline?
The IUPAC name of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline (CID 55409680) is N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline.
What is the SMILES notation for N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline?
The canonical SMILES for N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline is COc1cc(-c2noc(CNc3cccc(F)c3)n2)ccc1OC(F)F.
What is the InChIKey of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline?
The InChIKey is FKMXBQDNKHIUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c1-24-14-7-10(5-6-13(14)25-17(19)20)16-22-15(26-23-16)9-21-12-4-2-3-11(18)8-12/h2-8,17,21H,9H2,1H3.
What are the key properties of N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline?
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline has a molecular weight of 365.31 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluoroaniline is sourced from PubChem (CID 55409680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).