2-[2-(tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

C47H45Cl2F3N2O2 — CID 91390985

IUPAC2-[2-(tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCC#CC(C)(O)c1cc(Cl)ccc1NC(C)(C)C.OC(C#CC1CC1)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H25ClF3NO.C15H20ClNO/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;1-6-9-15(5,18)12-10-11(16)7-8-13(12)17-14(2,3)4/h1-15,18-19,22-23,37-38H,16-17H2;7-8,10,17-18H,1-5H3
InChIKeyAXMAMSIKQZFJOE-UHFFFAOYSA-N
MW797.79 g/mol
LogP11.69
Rot. Bonds8

About 2-[2-(tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

2-[2-(tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 91390985) has the molecular formula C47H45Cl2F3N2O2 and a molecular weight of 797.79 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name2-[2-(tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID91390985
Molecular FormulaC47H45Cl2F3N2O2
Molecular Weight797.79 g/mol
Exact Mass796.28
IUPAC Name2-[2-(tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESCC#CC(C)(O)c1cc(Cl)ccc1NC(C)(C)C.OC(C#CC1CC1)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C32H25ClF3NO.C15H20ClNO/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;1-6-9-15(5,18)12-10-11(16)7-8-13(12)17-14(2,3)4/h1-15,18-19,22-23,37-38H,16-17H2;7-8,10,17-18H,1-5H3
InChIKeyAXMAMSIKQZFJOE-UHFFFAOYSA-N
XLogP11.69
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.79
LogP ≤ 511.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[2-(tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of 2-[2-(tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (CID 91390985) is 2-[2-(tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for 2-[2-(tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for 2-[2-(tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is CC#CC(C)(O)c1cc(Cl)ccc1NC(C)(C)C.OC(C#CC1CC1)(c1cc(Cl)ccc1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-[2-(tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is AXMAMSIKQZFJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF3NO.C15H20ClNO/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;1-6-9-15(5,18)12-10-11(16)7-8-13(12)17-14(2,3)4/h1-15,18-19,22-23,37-38H,16-17H2;7-8,10,17-18H,1-5H3.
What are the key properties of 2-[2-(tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
2-[2-(tert-butylamino)-5-chlorophenyl]pent-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 797.79 g/mol, XLogP of 11.69, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)-5-chlorophenyl]pent-3-yn-2-ol;2-[5-chloro-2-(tritylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 91390985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).