tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate

C21H24F3NO3 — CID 53342230

IUPACtert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(CO)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3NO3/c1-20(2,3)28-19(27)25(12-15-4-6-17(14-26)7-5-15)13-16-8-10-18(11-9-16)21(22,23)24/h4-11,26H,12-14H2,1-3H3
InChIKeyPIFUMRCAGAXAAP-UHFFFAOYSA-N
MW395.42 g/mol
LogP5.14
Rot. Bonds5

About tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 53342230) has the molecular formula C21H24F3NO3 and a molecular weight of 395.42 g/mol. Its IUPAC name is tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID53342230
Molecular FormulaC21H24F3NO3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Nametert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(CO)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3NO3/c1-20(2,3)28-19(27)25(12-15-4-6-17(14-26)7-5-15)13-16-8-10-18(11-9-16)21(22,23)24/h4-11,26H,12-14H2,1-3H3
InChIKeyPIFUMRCAGAXAAP-UHFFFAOYSA-N
XLogP5.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 53342230) is tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(CO)cc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is PIFUMRCAGAXAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3/c1-20(2,3)28-19(27)25(12-15-4-6-17(14-26)7-5-15)13-16-8-10-18(11-9-16)21(22,23)24/h4-11,26H,12-14H2,1-3H3.
What are the key properties of tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 395.42 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 53342230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).