5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol

C17H11F3N2O3S — CID 54491971

IUPAC5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol
SMILESNc1sc(-c2ccccc2[N+](=O)[O-])c(O)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11F3N2O3S/c18-17(19,20)10-5-3-4-9(8-10)13-14(23)15(26-16(13)21)11-6-1-2-7-12(11)22(24)25/h1-8,23H,21H2
InChIKeyXWJDNDLAWSWAFO-UHFFFAOYSA-N
MW380.35 g/mol
LogP5.30
Rot. Bonds3

About 5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol

5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol (PubChem CID 54491971) has the molecular formula C17H11F3N2O3S and a molecular weight of 380.35 g/mol. Its IUPAC name is 5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol.

Molecular Properties

Compound Name5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol
PubChem CID54491971
Molecular FormulaC17H11F3N2O3S
Molecular Weight380.35 g/mol
Exact Mass380.04
IUPAC Name5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol
SMILESNc1sc(-c2ccccc2[N+](=O)[O-])c(O)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11F3N2O3S/c18-17(19,20)10-5-3-4-9(8-10)13-14(23)15(26-16(13)21)11-6-1-2-7-12(11)22(24)25/h1-8,23H,21H2
InChIKeyXWJDNDLAWSWAFO-UHFFFAOYSA-N
XLogP5.30
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.35
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'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 5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol?
The IUPAC name of 5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol (CID 54491971) is 5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol.
What is the SMILES notation for 5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol?
The canonical SMILES for 5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol is Nc1sc(-c2ccccc2[N+](=O)[O-])c(O)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol?
The InChIKey is XWJDNDLAWSWAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3S/c18-17(19,20)10-5-3-4-9(8-10)13-14(23)15(26-16(13)21)11-6-1-2-7-12(11)22(24)25/h1-8,23H,21H2.
What are the key properties of 5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol?
5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol has a molecular weight of 380.35 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol is sourced from PubChem (CID 54491971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).