tert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate

C16H18F3NO3 — CID 135028736

IUPACtert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate
SMILESCC(C)(C)OC(=O)N(C=C=CC(F)(F)F)COc1ccccc1
InChIInChI=1S/C16H18F3NO3/c1-15(2,3)23-14(21)20(11-7-10-16(17,18)19)12-22-13-8-5-4-6-9-13/h4-6,8-11H,12H2,1-3H3
InChIKeyHIXPDJVYKDRBHD-UHFFFAOYSA-N
MW329.32 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate

tert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate (PubChem CID 135028736) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is tert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate
PubChem CID135028736
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Nametert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate
SMILESCC(C)(C)OC(=O)N(C=C=CC(F)(F)F)COc1ccccc1
InChIInChI=1S/C16H18F3NO3/c1-15(2,3)23-14(21)20(11-7-10-16(17,18)19)12-22-13-8-5-4-6-9-13/h4-6,8-11H,12H2,1-3H3
InChIKeyHIXPDJVYKDRBHD-UHFFFAOYSA-N
XLogP4.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate?
The IUPAC name of tert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate (CID 135028736) is tert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate.
What is the SMILES notation for tert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate?
The canonical SMILES for tert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate is CC(C)(C)OC(=O)N(C=C=CC(F)(F)F)COc1ccccc1.
What is the InChIKey of tert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate?
The InChIKey is HIXPDJVYKDRBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-15(2,3)23-14(21)20(11-7-10-16(17,18)19)12-22-13-8-5-4-6-9-13/h4-6,8-11H,12H2,1-3H3.
What are the key properties of tert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate?
tert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate has a molecular weight of 329.32 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(phenoxymethyl)-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate is sourced from PubChem (CID 135028736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).