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

C14H9F7N2O2S — CID 155193178

IUPAC1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone
SMILESO=C(CSCCC(F)(F)F)c1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C14H9F7N2O2S/c15-9-5-7(11-22-12(25-23-11)14(19,20)21)1-2-8(9)10(24)6-26-4-3-13(16,17)18/h1-2,5H,3-4,6H2
InChIKeyMJOIETADPGCKHM-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.76
Rot. Bonds6

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

1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone (PubChem CID 155193178) has the molecular formula C14H9F7N2O2S and a molecular weight of 402.29 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone
PubChem CID155193178
Molecular FormulaC14H9F7N2O2S
Molecular Weight402.29 g/mol
Exact Mass402.03
IUPAC Name1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone
SMILESO=C(CSCCC(F)(F)F)c1ccc(-c2noc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C14H9F7N2O2S/c15-9-5-7(11-22-12(25-23-11)14(19,20)21)1-2-8(9)10(24)6-26-4-3-13(16,17)18/h1-2,5H,3-4,6H2
InChIKeyMJOIETADPGCKHM-UHFFFAOYSA-N
XLogP4.76
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)ethanone
CID 155193223
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)sulfanylethanone
CID 162514734
2-(2,6-dichlorophenoxy)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155708494
2-fluoro-N-prop-2-enyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489832
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-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-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 178047398
2-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489835
N-(1-benzylpiperidin-4-yl)-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489850
2-fluoro-N-[2-(methoxyamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 166876041

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone?
The IUPAC name of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone (CID 155193178) is 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone.
What is the SMILES notation for 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone?
The canonical SMILES for 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone is O=C(CSCCC(F)(F)F)c1ccc(-c2noc(C(F)(F)F)n2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone?
The InChIKey is MJOIETADPGCKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F7N2O2S/c15-9-5-7(11-22-12(25-23-11)14(19,20)21)1-2-8(9)10(24)6-26-4-3-13(16,17)18/h1-2,5H,3-4,6H2.
What are the key properties of 1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone?
1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(3,3,3-trifluoropropylsulfanyl)ethanone has a molecular weight of 402.29 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-(3,3,3-trifluoropropylsulfanyl)ethanone is sourced from PubChem (CID 155193178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).