tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate

C16H20F3NO3 — CID 164842670

IUPACtert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate
SMILESC=C(OCC)c1ccc(NC(=O)OC(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO3/c1-6-22-10(2)11-7-8-13(12(9-11)16(17,18)19)20-14(21)23-15(3,4)5/h7-9H,2,6H2,1,3-5H3,(H,20,21)
InChIKeyZXJFOAIOSFTBAR-UHFFFAOYSA-N
MW331.33 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate (PubChem CID 164842670) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate
PubChem CID164842670
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Nametert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate
SMILESC=C(OCC)c1ccc(NC(=O)OC(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO3/c1-6-22-10(2)11-7-8-13(12(9-11)16(17,18)19)20-14(21)23-15(3,4)5/h7-9H,2,6H2,1,3-5H3,(H,20,21)
InChIKeyZXJFOAIOSFTBAR-UHFFFAOYSA-N
XLogP5.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.33
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(1-propoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate
CID 167066827
tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate
CID 164842667
tert-butyl N-[4-acetamido-3-(trifluoromethyl)phenyl]carbamate
CID 56827231
tert-butyl N-[2-amino-5-ethoxy-4-(trifluoromethyl)phenyl]carbamate
CID 67361421
tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate
CID 167964651
ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
CID 64591088
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
tert-butyl N-[2-[2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethoxy]ethyl]carbamate
CID 102530973
tert-butyl N-[2-amino-5-hydroxy-4-(trifluoromethyl)phenyl]carbamate
CID 162534713
tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate
CID 137353546
tert-butyl N-[4-[(2-aminobenzoyl)amino]-3-(trifluoromethyl)phenyl]carbamate
CID 91398764
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66893444

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate (CID 164842670) is tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate is C=C(OCC)c1ccc(NC(=O)OC(C)(C)C)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate?
The InChIKey is ZXJFOAIOSFTBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-6-22-10(2)11-7-8-13(12(9-11)16(17,18)19)20-14(21)23-15(3,4)5/h7-9H,2,6H2,1,3-5H3,(H,20,21).
What are the key properties of tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 331.33 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-ethoxyethenyl)-2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 164842670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).