2,2,2-trifluoro-1-(4-nitrothiophen-2-yl)ethanone

C6H2F3NO3S — CID 126512916

IUPAC2,2,2-trifluoro-1-(4-nitrothiophen-2-yl)ethanone
SMILESO=C(c1cc([N+](=O)[O-])cs1)C(F)(F)F
InChIInChI=1S/C6H2F3NO3S/c7-6(8,9)5(11)4-1-3(2-14-4)10(12)13/h1-2H
InChIKeyQIGRVHONOISWEY-UHFFFAOYSA-N
MW225.15 g/mol
LogP2.40
Rot. Bonds2

About 2,2,2-trifluoro-1-(4-nitrothiophen-2-yl)ethanone

2,2,2-trifluoro-1-(4-nitrothiophen-2-yl)ethanone (PubChem CID 126512916) has the molecular formula C6H2F3NO3S and a molecular weight of 225.15 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-nitrothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-nitrothiophen-2-yl)ethanone
PubChem CID126512916
Molecular FormulaC6H2F3NO3S
Molecular Weight225.15 g/mol
Exact Mass224.97
IUPAC Name2,2,2-trifluoro-1-(4-nitrothiophen-2-yl)ethanone
SMILESO=C(c1cc([N+](=O)[O-])cs1)C(F)(F)F
InChIInChI=1S/C6H2F3NO3S/c7-6(8,9)5(11)4-1-3(2-14-4)10(12)13/h1-2H
InChIKeyQIGRVHONOISWEY-UHFFFAOYSA-N
XLogP2.40
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.15
LogP ≤ 52.40
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

P22077
CID 46931953
1-(5-Chloro-4-nitrothiophen-2-yl)ethan-1-one
CID 521105
5-Methyl-4-nitrothiophene-2-carbaldehyde
CID 12589304
1-(5-Phenylsulfanyl-4-nitro-2-thienyl)ethanone
CID 71453283
1-(5-Bromo-4-nitro-2-thienyl)ethan-1-one
CID 540647
2-Acetyl-4-nitrothiophene
CID 593702
1-{5-[(2-Hydroxyethyl)thio]-4-nitro-2-thienyl}ethan-1-one
CID 1797096
4-Nitrothiophene-2-carbaldehyde
CID 818857
1-(4-Nitro-2-thienyl)-1-propanone
CID 12813861
1-(3-Nitrothiophen-2-yl)ethanone
CID 22625585
1-[4-Nitro-5-(2,3,5,6-tetrafluorophenyl)sulfanyl-2-thienyl]ethanone
CID 46932325
1-(4-Aminothiophen-2-yl)-2,2,2-trifluoroethanone
CID 82375054

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-nitrothiophen-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-nitrothiophen-2-yl)ethanone (CID 126512916) is 2,2,2-trifluoro-1-(4-nitrothiophen-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-nitrothiophen-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-nitrothiophen-2-yl)ethanone is O=C(c1cc([N+](=O)[O-])cs1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(4-nitrothiophen-2-yl)ethanone?
The InChIKey is QIGRVHONOISWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3NO3S/c7-6(8,9)5(11)4-1-3(2-14-4)10(12)13/h1-2H.
What are the key properties of 2,2,2-trifluoro-1-(4-nitrothiophen-2-yl)ethanone?
2,2,2-trifluoro-1-(4-nitrothiophen-2-yl)ethanone has a molecular weight of 225.15 g/mol, XLogP of 2.40, 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-(4-nitrothiophen-2-yl)ethanone is sourced from PubChem (CID 126512916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).