2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol

C35H25ClF3NO — CID 15449186

IUPAC2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol
SMILESOC(C#Cc1ccccc1)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C35H25ClF3NO/c36-30-21-22-32(31(25-30)33(41,35(37,38)39)24-23-26-13-5-1-6-14-26)40-34(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-22,25,40-41H
InChIKeyHFIWRFPZNKCHDM-UHFFFAOYSA-N
MW568.04 g/mol
LogP8.55
Rot. Bonds6

About 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol

2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol (PubChem CID 15449186) has the molecular formula C35H25ClF3NO and a molecular weight of 568.04 g/mol. Its IUPAC name is 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol
PubChem CID15449186
Molecular FormulaC35H25ClF3NO
Molecular Weight568.04 g/mol
Exact Mass567.16
IUPAC Name2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol
SMILESOC(C#Cc1ccccc1)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C35H25ClF3NO/c36-30-21-22-32(31(25-30)33(41,35(37,38)39)24-23-26-13-5-1-6-14-26)40-34(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-22,25,40-41H
InChIKeyHFIWRFPZNKCHDM-UHFFFAOYSA-N
XLogP8.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.04
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
The IUPAC name of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol (CID 15449186) is 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol.
What is the SMILES notation for 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
The canonical SMILES for 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol is OC(C#Cc1ccccc1)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
The InChIKey is HFIWRFPZNKCHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25ClF3NO/c36-30-21-22-32(31(25-30)33(41,35(37,38)39)24-23-26-13-5-1-6-14-26)40-34(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-22,25,40-41H.
What are the key properties of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol has a molecular weight of 568.04 g/mol, XLogP of 8.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol is sourced from PubChem (CID 15449186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).