1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone

C6HClF3NO3S — CID 154135550

IUPAC1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1cc([N+](=O)[O-])c(Cl)s1)C(F)(F)F
InChIInChI=1S/C6HClF3NO3S/c7-5-2(11(13)14)1-3(15-5)4(12)6(8,9)10/h1H
InChIKeyRGAYIGUROBELDT-UHFFFAOYSA-N
MW259.59 g/mol
LogP3.05
Rot. Bonds2

About 1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone

1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone (PubChem CID 154135550) has the molecular formula C6HClF3NO3S and a molecular weight of 259.59 g/mol. Its IUPAC name is 1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone
PubChem CID154135550
Molecular FormulaC6HClF3NO3S
Molecular Weight259.59 g/mol
Exact Mass258.93
IUPAC Name1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1cc([N+](=O)[O-])c(Cl)s1)C(F)(F)F
InChIInChI=1S/C6HClF3NO3S/c7-5-2(11(13)14)1-3(15-5)4(12)6(8,9)10/h1H
InChIKeyRGAYIGUROBELDT-UHFFFAOYSA-N
XLogP3.05
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.59
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone (CID 154135550) is 1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone is O=C(c1cc([N+](=O)[O-])c(Cl)s1)C(F)(F)F.
What is the InChIKey of 1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is RGAYIGUROBELDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HClF3NO3S/c7-5-2(11(13)14)1-3(15-5)4(12)6(8,9)10/h1H.
What are the key properties of 1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone?
1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 259.59 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-nitrothiophen-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 154135550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).