1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol

C26H28F3NO — CID 21262204

IUPAC1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol
SMILESCC(C)CC(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C26H28F3NO/c1-19(2)18-23(24(31)26(27,28)29)30-25(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23-24,30-31H,18H2,1-2H3
InChIKeyAASLXRGMDPDZQM-UHFFFAOYSA-N
MW427.51 g/mol
LogP5.91
Rot. Bonds8

About 1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol

1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol (PubChem CID 21262204) has the molecular formula C26H28F3NO and a molecular weight of 427.51 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol
PubChem CID21262204
Molecular FormulaC26H28F3NO
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol
SMILESCC(C)CC(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C26H28F3NO/c1-19(2)18-23(24(31)26(27,28)29)30-25(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23-24,30-31H,18H2,1-2H3
InChIKeyAASLXRGMDPDZQM-UHFFFAOYSA-N
XLogP5.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol?
The IUPAC name of 1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol (CID 21262204) is 1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol is CC(C)CC(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol?
The InChIKey is AASLXRGMDPDZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO/c1-19(2)18-23(24(31)26(27,28)29)30-25(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23-24,30-31H,18H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol?
1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol has a molecular weight of 427.51 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-methyl-3-(tritylamino)hexan-2-ol is sourced from PubChem (CID 21262204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).