tert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate

C13H14F3NO2 — CID 46855703

IUPACtert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c1-12(2,3)19-11(18)17-8-9-5-4-6-10(7-9)13(14,15)16/h4-8H,1-3H3/b17-8+
InChIKeyWZGQURUPXWCLLK-CAOOACKPSA-N
MW273.25 g/mol
LogP4.06
Rot. Bonds1

About tert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate

tert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate (PubChem CID 46855703) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate
PubChem CID46855703
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Nametert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c1-12(2,3)19-11(18)17-8-9-5-4-6-10(7-9)13(14,15)16/h4-8H,1-3H3/b17-8+
InChIKeyWZGQURUPXWCLLK-CAOOACKPSA-N
XLogP4.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate (CID 46855703) is tert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate?
The InChIKey is WZGQURUPXWCLLK-CAOOACKPSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-12(2,3)19-11(18)17-8-9-5-4-6-10(7-9)13(14,15)16/h4-8H,1-3H3/b17-8+.
What are the key properties of tert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate?
tert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate has a molecular weight of 273.25 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[[3-(trifluoromethyl)phenyl]methylidene]carbamate is sourced from PubChem (CID 46855703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).