tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate

C22H23F6NO3 — CID 19968637

IUPACtert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C22H23F6NO3/c1-20(2,3)32-19(30)29-18(15-7-5-4-6-8-15)13-31-12-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28/h4-11,18H,12-13H2,1-3H3,(H,29,30)
InChIKeyZXDZHKPEGZKESP-UHFFFAOYSA-N
MW463.42 g/mol
LogP6.51
Rot. Bonds6

About tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate

tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate (PubChem CID 19968637) has the molecular formula C22H23F6NO3 and a molecular weight of 463.42 g/mol. Its IUPAC name is tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
PubChem CID19968637
Molecular FormulaC22H23F6NO3
Molecular Weight463.42 g/mol
Exact Mass463.16
IUPAC Nametert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C22H23F6NO3/c1-20(2,3)32-19(30)29-18(15-7-5-4-6-8-15)13-31-12-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28/h4-11,18H,12-13H2,1-3H3,(H,29,30)
InChIKeyZXDZHKPEGZKESP-UHFFFAOYSA-N
XLogP6.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate (CID 19968637) is tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate?
The InChIKey is ZXDZHKPEGZKESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6NO3/c1-20(2,3)32-19(30)29-18(15-7-5-4-6-8-15)13-31-12-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28/h4-11,18H,12-13H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate?
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate has a molecular weight of 463.42 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate is sourced from PubChem (CID 19968637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).