tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate

C27H29F4NO2 — CID 123543585

About tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate

tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate (PubChem CID 123543585) has the molecular formula C27H29F4NO2 and a molecular weight of 475.53 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate
• PubChem CID: 123543585
• Molecular Formula: C27H29F4NO2
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.21
• IUPAC Name: tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate
• SMILES: CC(c1cccc2ccccc12)N(CCC(F)c1cccc(C(F)(F)F)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H29F4NO2/c1-18(22-14-8-10-19-9-5-6-13-23(19)22)32(25(33)34-26(2,3)4)16-15-24(28)20-11-7-12-21(17-20)27(29,30)31/h5-14,17-18,24H,15-16H2,1-4H3
• InChIKey: SDGFESSHQLELRT-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate?

The IUPAC name of tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate (CID 123543585) is tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate.

What is the SMILES notation for tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate?

The canonical SMILES for tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate is CC(c1cccc2ccccc12)N(CCC(F)c1cccc(C(F)(F)F)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate?

The InChIKey is SDGFESSHQLELRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4NO2/c1-18(22-14-8-10-19-9-5-6-13-23(19)22)32(25(33)34-26(2,3)4)16-15-24(28)20-11-7-12-21(17-20)27(29,30)31/h5-14,17-18,24H,15-16H2,1-4H3.

What are the key properties of tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate?

tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate has a molecular weight of 475.53 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate is sourced from PubChem (CID 123543585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).