5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid

C12H6F5NO2S — CID 115564080

IUPAC5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CNc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C12H6F5NO2S/c13-6-7(14)9(16)11(10(17)8(6)15)18-2-5-1-4(3-21-5)12(19)20/h1,3,18H,2H2,(H,19,20)
InChIKeyRBCZREKQHGLGBT-UHFFFAOYSA-N
MW323.24 g/mol
LogP3.75
Rot. Bonds4

About 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid

5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid (PubChem CID 115564080) has the molecular formula C12H6F5NO2S and a molecular weight of 323.24 g/mol. Its IUPAC name is 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid
PubChem CID115564080
Molecular FormulaC12H6F5NO2S
Molecular Weight323.24 g/mol
Exact Mass323.00
IUPAC Name5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CNc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C12H6F5NO2S/c13-6-7(14)9(16)11(10(17)8(6)15)18-2-5-1-4(3-21-5)12(19)20/h1,3,18H,2H2,(H,19,20)
InChIKeyRBCZREKQHGLGBT-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid
CID 107643616
5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid
CID 106328425
5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid
CID 116698869
5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile
CID 115564177
5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid
CID 115356130
5-[(phenylmethoxyamino)methyl]thiophene-3-carboxylic acid
CID 82710197
4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103260899
5-[[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]thiophene-3-carboxylic acid
CID 167895497
5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid
CID 114049317
5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid
CID 106145745
5-[[2-(trifluoromethyl)anilino]methyl]thiophene-3-carboxamide
CID 79606552
5-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]thiophene-3-carboxylic acid
CID 106380427

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid (CID 115564080) is 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid is O=C(O)c1csc(CNc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid?
The InChIKey is RBCZREKQHGLGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F5NO2S/c13-6-7(14)9(16)11(10(17)8(6)15)18-2-5-1-4(3-21-5)12(19)20/h1,3,18H,2H2,(H,19,20).
What are the key properties of 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid?
5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid has a molecular weight of 323.24 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 115564080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).