[5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol

C28H21F3N2O2 — CID 11038079

IUPAC[5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol
SMILESOCc1cc(C2(C(F)(F)F)N=N2)ccc1OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21F3N2O2/c29-28(30,31)27(32-33-27)24-16-17-25(20(18-24)19-34)35-26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18,34H,19H2
InChIKeyNKGKIEBNGJHZHF-UHFFFAOYSA-N
MW474.48 g/mol
LogP6.73
Rot. Bonds7

About [5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol

[5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol (PubChem CID 11038079) has the molecular formula C28H21F3N2O2 and a molecular weight of 474.48 g/mol. Its IUPAC name is [5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol.

Molecular Properties

Compound Name[5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol
PubChem CID11038079
Molecular FormulaC28H21F3N2O2
Molecular Weight474.48 g/mol
Exact Mass474.16
IUPAC Name[5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol
SMILESOCc1cc(C2(C(F)(F)F)N=N2)ccc1OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21F3N2O2/c29-28(30,31)27(32-33-27)24-16-17-25(20(18-24)19-34)35-26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18,34H,19H2
InChIKeyNKGKIEBNGJHZHF-UHFFFAOYSA-N
XLogP6.73
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol?
The IUPAC name of [5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol (CID 11038079) is [5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol.
What is the SMILES notation for [5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol?
The canonical SMILES for [5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol is OCc1cc(C2(C(F)(F)F)N=N2)ccc1OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol?
The InChIKey is NKGKIEBNGJHZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O2/c29-28(30,31)27(32-33-27)24-16-17-25(20(18-24)19-34)35-26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18,34H,19H2.
What are the key properties of [5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol?
[5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol has a molecular weight of 474.48 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(trifluoromethyl)diazirin-3-yl]-2-trityloxyphenyl]methanol is sourced from PubChem (CID 11038079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).