tert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate

C11H18F3NO2 — CID 163278327

IUPACtert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate
SMILESC=CC(CCC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H18F3NO2/c1-5-8(6-7-11(12,13)14)15-9(16)17-10(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,15,16)
InChIKeyWLIUENKPWJIXPH-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate

tert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate (PubChem CID 163278327) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is tert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate
PubChem CID163278327
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Nametert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate
SMILESC=CC(CCC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H18F3NO2/c1-5-8(6-7-11(12,13)14)15-9(16)17-10(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,15,16)
InChIKeyWLIUENKPWJIXPH-UHFFFAOYSA-N
XLogP3.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate?
The IUPAC name of tert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate (CID 163278327) is tert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate is C=CC(CCC(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate?
The InChIKey is WLIUENKPWJIXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-5-8(6-7-11(12,13)14)15-9(16)17-10(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,15,16).
What are the key properties of tert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate?
tert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate has a molecular weight of 253.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6,6,6-trifluorohex-1-en-3-yl)carbamate is sourced from PubChem (CID 163278327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).