1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone

C18H12F4N2O3S — CID 162514734

IUPAC1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2F)cc1
InChIInChI=1S/C18H12F4N2O3S/c1-26-11-3-5-12(6-4-11)28-9-15(25)13-7-2-10(8-14(13)19)16-23-17(27-24-16)18(20,21)22/h2-8H,9H2,1H3
InChIKeyVOORPNWMBDHFTR-UHFFFAOYSA-N
MW412.36 g/mol
LogP4.88
Rot. Bonds6

About 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone

1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone (PubChem CID 162514734) has the molecular formula C18H12F4N2O3S and a molecular weight of 412.36 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone
PubChem CID162514734
Molecular FormulaC18H12F4N2O3S
Molecular Weight412.36 g/mol
Exact Mass412.05
IUPAC Name1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2F)cc1
InChIInChI=1S/C18H12F4N2O3S/c1-26-11-3-5-12(6-4-11)28-9-15(25)13-7-2-10(8-14(13)19)16-23-17(27-24-16)18(20,21)22/h2-8H,9H2,1H3
InChIKeyVOORPNWMBDHFTR-UHFFFAOYSA-N
XLogP4.88
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone
CID 155193178
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone
CID 155193223
2-fluoro-N-[2-(methoxyamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 166876041
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[(1-methyl-1,2,4-triazol-3-yl)methoxy]ethanone
CID 155192918
2-(2,6-dichlorophenoxy)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155708494
2-fluoro-N-methyl-N-(2-methylpropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489873
2-fluoro-N-(2-methylprop-2-enyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 166876065
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,2-oxazol-4-ylmethoxy)ethanone
CID 155192640
2-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489835
2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489832
[3-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 146461461
2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 144507683

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone (CID 162514734) is 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone is COc1ccc(SCC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2F)cc1.
What is the InChIKey of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone?
The InChIKey is VOORPNWMBDHFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O3S/c1-26-11-3-5-12(6-4-11)28-9-15(25)13-7-2-10(8-14(13)19)16-23-17(27-24-16)18(20,21)22/h2-8H,9H2,1H3.
What are the key properties of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone?
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone has a molecular weight of 412.36 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 162514734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).