tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate

C15H18F3NO2 — CID 170490252

IUPACtert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(F)ccc(F)c1F
InChIInChI=1S/C15H18F3NO2/c1-15(2,3)21-14(20)19-9-5-4-6-10-11(16)7-8-12(17)13(10)18/h4,6-8H,5,9H2,1-3H3,(H,19,20)
InChIKeyVQJNHTXAFOLZNR-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.03
Rot. Bonds4

About tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate

tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate (PubChem CID 170490252) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate
PubChem CID170490252
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Nametert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(F)ccc(F)c1F
InChIInChI=1S/C15H18F3NO2/c1-15(2,3)21-14(20)19-9-5-4-6-10-11(16)7-8-12(17)13(10)18/h4,6-8H,5,9H2,1-3H3,(H,19,20)
InChIKeyVQJNHTXAFOLZNR-UHFFFAOYSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(2,3,6-trifluorophenyl)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

Related Compounds

tert-butyl N-[4-(2,3,5,6-tetrafluorophenyl)but-3-enyl]carbamate
CID 170490689
tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate
CID 170490285
tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate
CID 170490341
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
tert-butyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490029
tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate
CID 169467550
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170490954
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
tert-butyl N-[3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]carbamate
CID 169467729
3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490703

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate (CID 170490252) is tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1c(F)ccc(F)c1F.
What is the InChIKey of tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate?
The InChIKey is VQJNHTXAFOLZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-15(2,3)21-14(20)19-9-5-4-6-10-11(16)7-8-12(17)13(10)18/h4,6-8H,5,9H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate has a molecular weight of 301.31 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).