2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol

C29H21ClF3NO — CID 15449183

IUPAC2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol
SMILESC#CC(O)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C29H21ClF3NO/c1-2-27(35,29(31,32)33)25-20-24(30)18-19-26(25)34-28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h1,3-20,34-35H
InChIKeyJCXOSNXRPIUGED-UHFFFAOYSA-N
MW491.94 g/mol
LogP7.13
Rot. Bonds6

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

2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 15449183) has the molecular formula C29H21ClF3NO and a molecular weight of 491.94 g/mol. Its IUPAC name is 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID15449183
Molecular FormulaC29H21ClF3NO
Molecular Weight491.94 g/mol
Exact Mass491.13
IUPAC Name2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol
SMILESC#CC(O)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C29H21ClF3NO/c1-2-27(35,29(31,32)33)25-20-24(30)18-19-26(25)34-28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h1,3-20,34-35H
InChIKeyJCXOSNXRPIUGED-UHFFFAOYSA-N
XLogP7.13
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 57.13
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'}

Analyze 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Chloro-6-(triphenylmethyl)amino-alpha-cyclopropylethynyl-alpha-(trifluoromethyl)benzyl alcohol
CID 15363077
2-[2-(Tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
CID 15449198
2-(2-Amino-5-chlorophenyl)-4-phenyl-1,1,1-trifluoro-3-butyn-2-ol
CID 11120934
2-Chloro-9,10-diphenyl-9,10-dihydroacridin-9-ol
CID 232879
Ethyl 4-[5-chloro-2-(tritylamino)phenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate
CID 15449182
2-[5-Chloro-2-(tritylamino)phenyl]-1,1,1-trifluorooct-3-yn-2-ol
CID 15449184
2-[5-Chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol
CID 15449186
2-[5-Chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-yn-2-ol
CID 15449187
2-[5-Chloro-2-(tritylamino)phenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol
CID 15449188
2-[2-(Tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorobut-3-yn-2-ol
CID 139231364
2-[2-(Tert-butylamino)-5-chlorophenyl]-1,1,1-trifluorooct-3-yn-2-ol
CID 139231365
Ethyl 4-[2-(tert-butylamino)-5-chlorophenyl]-5,5,5-trifluoro-4-hydroxypent-2-ynoate
CID 139231366

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol (CID 15449183) is 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol is C#CC(O)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is JCXOSNXRPIUGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3NO/c1-2-27(35,29(31,32)33)25-20-24(30)18-19-26(25)34-28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h1,3-20,34-35H.
What are the key properties of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol?
2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 491.94 g/mol, XLogP of 7.13, 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-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 15449183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).