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

C33H29ClF3NO — CID 15449184

IUPAC2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorooct-3-yn-2-ol
SMILESCCCCC#CC(O)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H29ClF3NO/c1-2-3-4-14-23-31(39,33(35,36)37)29-24-28(34)21-22-30(29)38-32(25-15-8-5-9-16-25,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-22,24,38-39H,2-4H2,1H3
InChIKeyGITBVGOUNOCWOV-UHFFFAOYSA-N
MW548.05 g/mol
LogP8.69
Rot. Bonds8

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

2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorooct-3-yn-2-ol (PubChem CID 15449184) has the molecular formula C33H29ClF3NO and a molecular weight of 548.05 g/mol. Its IUPAC name is 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorooct-3-yn-2-ol.

Molecular Properties

Compound Name2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorooct-3-yn-2-ol
PubChem CID15449184
Molecular FormulaC33H29ClF3NO
Molecular Weight548.05 g/mol
Exact Mass547.19
IUPAC Name2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorooct-3-yn-2-ol
SMILESCCCCC#CC(O)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H29ClF3NO/c1-2-3-4-14-23-31(39,33(35,36)37)29-24-28(34)21-22-30(29)38-32(25-15-8-5-9-16-25,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-22,24,38-39H,2-4H2,1H3
InChIKeyGITBVGOUNOCWOV-UHFFFAOYSA-N
XLogP8.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.05
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-trifluorooct-3-yn-2-ol?
The IUPAC name of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorooct-3-yn-2-ol (CID 15449184) is 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorooct-3-yn-2-ol.
What is the SMILES notation for 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorooct-3-yn-2-ol?
The canonical SMILES for 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorooct-3-yn-2-ol is CCCCC#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-trifluorooct-3-yn-2-ol?
The InChIKey is GITBVGOUNOCWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClF3NO/c1-2-3-4-14-23-31(39,33(35,36)37)29-24-28(34)21-22-30(29)38-32(25-15-8-5-9-16-25,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-22,24,38-39H,2-4H2,1H3.
What are the key properties of 2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorooct-3-yn-2-ol?
2-[5-chloro-2-(tritylamino)phenyl]-1,1,1-trifluorooct-3-yn-2-ol has a molecular weight of 548.05 g/mol, XLogP of 8.69, 8 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-trifluorooct-3-yn-2-ol is sourced from PubChem (CID 15449184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).