benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate

C19H19F3N2O2 — CID 170494671

IUPACbenzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESNc1ccc(C(F)(F)F)c(C=CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H19F3N2O2/c20-19(21,22)17-10-9-16(23)12-15(17)8-4-5-11-24-18(25)26-13-14-6-2-1-3-7-14/h1-4,6-10,12H,5,11,13,23H2,(H,24,25)
InChIKeyCOUKBKNOQKXLGR-UHFFFAOYSA-N
MW364.37 g/mol
LogP4.62
Rot. Bonds6

About benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate

benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170494671) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate
PubChem CID170494671
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Namebenzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESNc1ccc(C(F)(F)F)c(C=CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H19F3N2O2/c20-19(21,22)17-10-9-16(23)12-15(17)8-4-5-11-24-18(25)26-13-14-6-2-1-3-7-14/h1-4,6-10,12H,5,11,13,23H2,(H,24,25)
InChIKeyCOUKBKNOQKXLGR-UHFFFAOYSA-N
XLogP4.62
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]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 benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate (CID 170494671) is benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate is Nc1ccc(C(F)(F)F)c(C=CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is COUKBKNOQKXLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c20-19(21,22)17-10-9-16(23)12-15(17)8-4-5-11-24-18(25)26-13-14-6-2-1-3-7-14/h1-4,6-10,12H,5,11,13,23H2,(H,24,25).
What are the key properties of benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 364.37 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170494671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).