benzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate

C23H20F3NO3 — CID 164674999

IUPACbenzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate
SMILESO=C(OCc1ccccc1)N(CC(O)c1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C23H20F3NO3/c24-23(25,26)27(22(29)30-16-17-7-3-1-4-8-17)15-21(28)20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1-14,21,28H,15-16H2
InChIKeyIMDREBYZOHOQAL-UHFFFAOYSA-N
MW415.41 g/mol
LogP5.55
Rot. Bonds6

About benzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate

benzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate (PubChem CID 164674999) has the molecular formula C23H20F3NO3 and a molecular weight of 415.41 g/mol. Its IUPAC name is benzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate
PubChem CID164674999
Molecular FormulaC23H20F3NO3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC Namebenzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate
SMILESO=C(OCc1ccccc1)N(CC(O)c1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C23H20F3NO3/c24-23(25,26)27(22(29)30-16-17-7-3-1-4-8-17)15-21(28)20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1-14,21,28H,15-16H2
InChIKeyIMDREBYZOHOQAL-UHFFFAOYSA-N
XLogP5.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate?
The IUPAC name of benzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate (CID 164674999) is benzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate.
What is the SMILES notation for benzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate?
The canonical SMILES for benzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate is O=C(OCc1ccccc1)N(CC(O)c1ccc(-c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of benzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate?
The InChIKey is IMDREBYZOHOQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3/c24-23(25,26)27(22(29)30-16-17-7-3-1-4-8-17)15-21(28)20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1-14,21,28H,15-16H2.
What are the key properties of benzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate?
benzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate has a molecular weight of 415.41 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate is sourced from PubChem (CID 164674999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).