[3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate

C21H24F3NO3 — CID 20872736

IUPAC[3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate
SMILESCCCCOc1ccc(C(CC)NC(=O)Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H24F3NO3/c1-3-5-13-27-17-11-9-15(10-12-17)19(4-2)25-20(26)28-18-8-6-7-16(14-18)21(22,23)24/h6-12,14,19H,3-5,13H2,1-2H3,(H,25,26)
InChIKeyLJEBCLFPFYATEC-UHFFFAOYSA-N
MW395.42 g/mol
LogP6.12
Rot. Bonds8

About [3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate

[3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate (PubChem CID 20872736) has the molecular formula C21H24F3NO3 and a molecular weight of 395.42 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate
PubChem CID20872736
Molecular FormulaC21H24F3NO3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name[3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate
SMILESCCCCOc1ccc(C(CC)NC(=O)Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H24F3NO3/c1-3-5-13-27-17-11-9-15(10-12-17)19(4-2)25-20(26)28-18-8-6-7-16(14-18)21(22,23)24/h6-12,14,19H,3-5,13H2,1-2H3,(H,25,26)
InChIKeyLJEBCLFPFYATEC-UHFFFAOYSA-N
XLogP6.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]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 [3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate?
The IUPAC name of [3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate (CID 20872736) is [3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate is CCCCOc1ccc(C(CC)NC(=O)Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate?
The InChIKey is LJEBCLFPFYATEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3/c1-3-5-13-27-17-11-9-15(10-12-17)19(4-2)25-20(26)28-18-8-6-7-16(14-18)21(22,23)24/h6-12,14,19H,3-5,13H2,1-2H3,(H,25,26).
What are the key properties of [3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate?
[3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate has a molecular weight of 395.42 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] N-[1-(4-butoxyphenyl)propyl]carbamate is sourced from PubChem (CID 20872736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).