1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol

C21H12F3NO3 — CID 102598823

IUPAC1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol
SMILESO=[N+]([O-])c1cc(F)c(F)c(F)c1C#CC(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H12F3NO3/c22-17-13-18(25(27)28)16(19(23)20(17)24)11-12-21(26,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,26H
InChIKeyGKKWDWZCURILJD-UHFFFAOYSA-N
MW383.33 g/mol
LogP4.30
Rot. Bonds3

About 1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol

1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol (PubChem CID 102598823) has the molecular formula C21H12F3NO3 and a molecular weight of 383.33 g/mol. Its IUPAC name is 1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol
PubChem CID102598823
Molecular FormulaC21H12F3NO3
Molecular Weight383.33 g/mol
Exact Mass383.08
IUPAC Name1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol
SMILESO=[N+]([O-])c1cc(F)c(F)c(F)c1C#CC(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H12F3NO3/c22-17-13-18(25(27)28)16(19(23)20(17)24)11-12-21(26,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,26H
InChIKeyGKKWDWZCURILJD-UHFFFAOYSA-N
XLogP4.30
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol?
The IUPAC name of 1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol (CID 102598823) is 1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol.
What is the SMILES notation for 1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol?
The canonical SMILES for 1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol is O=[N+]([O-])c1cc(F)c(F)c(F)c1C#CC(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol?
The InChIKey is GKKWDWZCURILJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO3/c22-17-13-18(25(27)28)16(19(23)20(17)24)11-12-21(26,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,26H.
What are the key properties of 1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol?
1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol has a molecular weight of 383.33 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyl-3-(2,3,4-trifluoro-6-nitrophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 102598823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).