ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate

C16H12F7NO3S — CID 2308588

IUPACethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(F)cc1
InChIInChI=1S/C16H12F7NO3S/c1-2-27-13(25)10-9(7-3-5-8(17)6-4-7)11(28-12(10)24)14(26,15(18,19)20)16(21,22)23/h3-6,26H,2,24H2,1H3
InChIKeyXBQYJXUJGKEFDS-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.63
Rot. Bonds4

About ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate

ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate (PubChem CID 2308588) has the molecular formula C16H12F7NO3S and a molecular weight of 431.33 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate
PubChem CID2308588
Molecular FormulaC16H12F7NO3S
Molecular Weight431.33 g/mol
Exact Mass431.04
IUPAC Nameethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(F)cc1
InChIInChI=1S/C16H12F7NO3S/c1-2-27-13(25)10-9(7-3-5-8(17)6-4-7)11(28-12(10)24)14(26,15(18,19)20)16(21,22)23/h3-6,26H,2,24H2,1H3
InChIKeyXBQYJXUJGKEFDS-UHFFFAOYSA-N
XLogP4.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
CID 139906318
ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 39079420
ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 5180789
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
ethyl 2-amino-4-(4-chlorophenyl)-5-ethylthiophene-3-carboxylate
CID 39079161
ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 167938602
ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
CID 10499269
ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 3562935
ethyl 5-ethyl-3-fluoro-2-(4-fluorophenyl)-6-hydroxy-4-methylbenzoate
CID 24786852
2-amino-N-ethyl-4-(4-fluorophenyl)-5-methylthiophene-3-carboxamide
CID 82056985
ethyl 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 10687624

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate (CID 2308588) is ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate?
The InChIKey is XBQYJXUJGKEFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F7NO3S/c1-2-27-13(25)10-9(7-3-5-8(17)6-4-7)11(28-12(10)24)14(26,15(18,19)20)16(21,22)23/h3-6,26H,2,24H2,1H3.
What are the key properties of ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate?
ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate has a molecular weight of 431.33 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 2308588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).