tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate

C17H19F3N2O2 — CID 170491341

IUPACtert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O2/c1-16(2,3)24-15(23)22-9-5-4-6-12-7-8-13(11-21)14(10-12)17(18,19)20/h4,6-8,10H,5,9H2,1-3H3,(H,22,23)
InChIKeyLLLIUKJQJLRDEZ-UHFFFAOYSA-N
MW340.35 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate

tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170491341) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
PubChem CID170491341
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Nametert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O2/c1-16(2,3)24-15(23)22-9-5-4-6-12-7-8-13(11-21)14(10-12)17(18,19)20/h4,6-8,10H,5,9H2,1-3H3,(H,22,23)
InChIKeyLLLIUKJQJLRDEZ-UHFFFAOYSA-N
XLogP4.51
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate (CID 170491341) is tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is LLLIUKJQJLRDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-16(2,3)24-15(23)22-9-5-4-6-12-7-8-13(11-21)14(10-12)17(18,19)20/h4,6-8,10H,5,9H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 340.35 g/mol, XLogP of 4.51, 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-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170491341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).