2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone

C10H4F3NO3S — CID 176906453

IUPAC2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone
SMILESO=C(c1csc2c([N+](=O)[O-])cccc12)C(F)(F)F
InChIInChI=1S/C10H4F3NO3S/c11-10(12,13)9(15)6-4-18-8-5(6)2-1-3-7(8)14(16)17/h1-4H
InChIKeyCNQKLUDFPNOHHJ-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.55
Rot. Bonds2

About 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone

2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone (PubChem CID 176906453) has the molecular formula C10H4F3NO3S and a molecular weight of 275.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone
PubChem CID176906453
Molecular FormulaC10H4F3NO3S
Molecular Weight275.21 g/mol
Exact Mass274.99
IUPAC Name2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone
SMILESO=C(c1csc2c([N+](=O)[O-])cccc12)C(F)(F)F
InChIInChI=1S/C10H4F3NO3S/c11-10(12,13)9(15)6-4-18-8-5(6)2-1-3-7(8)14(16)17/h1-4H
InChIKeyCNQKLUDFPNOHHJ-UHFFFAOYSA-N
XLogP3.55
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol
CID 171478833
1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone
CID 91363966
(7-nitro-1-benzothiophen-3-yl)methanamine
CID 119082910
N,N-diethyl-7-nitro-1-benzothiophen-3-amine
CID 91737306
methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate
CID 12695141
1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314110
1-[7-(trifluoromethyl)-1-benzothiophen-3-yl]ethanone
CID 117123029
1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone
CID 167314064
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089
3-nitro-2-(trifluoromethyl)benzamide
CID 131870243
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
1,5,9-trinitrotriphenylene
CID 86227277

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone (CID 176906453) is 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone is O=C(c1csc2c([N+](=O)[O-])cccc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone?
The InChIKey is CNQKLUDFPNOHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3NO3S/c11-10(12,13)9(15)6-4-18-8-5(6)2-1-3-7(8)14(16)17/h1-4H.
What are the key properties of 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone?
2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone has a molecular weight of 275.21 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone is sourced from PubChem (CID 176906453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).