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

C32H25ClF3NO — CID 15363077

IUPAC2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESOC(C#CC1CC1)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H25ClF3NO/c33-27-18-19-29(28(22-27)30(38,32(34,35)36)21-20-23-16-17-23)37-31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,18-19,22-23,37-38H,16-17H2
InChIKeyCKSURBJTVBMZGR-UHFFFAOYSA-N
MW532.01 g/mol
LogP7.91
Rot. Bonds6

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

2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 15363077) has the molecular formula C32H25ClF3NO and a molecular weight of 532.01 g/mol. Its IUPAC name is 2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID15363077
Molecular FormulaC32H25ClF3NO
Molecular Weight532.01 g/mol
Exact Mass531.16
IUPAC Name2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESOC(C#CC1CC1)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H25ClF3NO/c33-27-18-19-29(28(22-27)30(38,32(34,35)36)21-20-23-16-17-23)37-31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,18-19,22-23,37-38H,16-17H2
InChIKeyCKSURBJTVBMZGR-UHFFFAOYSA-N
XLogP7.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.01
LogP ≤ 57.91
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]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of 2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (CID 15363077) is 2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for 2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for 2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is OC(C#CC1CC1)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is CKSURBJTVBMZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF3NO/c33-27-18-19-29(28(22-27)30(38,32(34,35)36)21-20-23-16-17-23)37-31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,18-19,22-23,37-38H,16-17H2.
What are the key properties of 2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 532.01 g/mol, XLogP of 7.91, 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]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 15363077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).