3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate

C12H5F3NO5S- — CID 7019364

IUPAC3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
SMILESO=C([O-])c1sccc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H6F3NO5S/c13-12(14,15)7-5-6(1-2-8(7)16(19)20)21-9-3-4-22-10(9)11(17)18/h1-5H,(H,17,18)/p-1
InChIKeyHVBDTGQHZRFNFT-UHFFFAOYSA-M
MW332.24 g/mol
LogP2.83
Rot. Bonds4

About 3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate

3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate (PubChem CID 7019364) has the molecular formula C12H5F3NO5S- and a molecular weight of 332.24 g/mol. Its IUPAC name is 3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Name3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
PubChem CID7019364
Molecular FormulaC12H5F3NO5S-
Molecular Weight332.24 g/mol
Exact Mass331.98
IUPAC Name3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
SMILESO=C([O-])c1sccc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H6F3NO5S/c13-12(14,15)7-5-6(1-2-8(7)16(19)20)21-9-3-4-22-10(9)11(17)18/h1-5H,(H,17,18)/p-1
InChIKeyHVBDTGQHZRFNFT-UHFFFAOYSA-M
XLogP2.83
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(2-methoxyphenoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 141135704
2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
CID 14040428
4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene
CID 71669511
1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene
CID 151218252
1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone
CID 2541754
2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
CID 64536993
4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate
CID 151221940
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
2-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
CID 18457077
2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene
CID 97178511
3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 69454112
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211

Frequently Asked Questions

What is the IUPAC name of 3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate?
The IUPAC name of 3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate (CID 7019364) is 3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate.
What is the SMILES notation for 3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate?
The canonical SMILES for 3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate is O=C([O-])c1sccc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate?
The InChIKey is HVBDTGQHZRFNFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H6F3NO5S/c13-12(14,15)7-5-6(1-2-8(7)16(19)20)21-9-3-4-22-10(9)11(17)18/h1-5H,(H,17,18)/p-1.
What are the key properties of 3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate?
3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate has a molecular weight of 332.24 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate is sourced from PubChem (CID 7019364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).