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

C13H14F3NO3 — CID 123544531

IUPACtert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO3/c1-12(2,3)20-11(18)17-8-9-5-4-6-10(7-9)19-13(14,15)16/h4-8H,1-3H3
InChIKeyGBGXFFQMJRFSDE-UHFFFAOYSA-N
MW289.25 g/mol
LogP3.94
Rot. Bonds2

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

tert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate (PubChem CID 123544531) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is tert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate
PubChem CID123544531
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Nametert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO3/c1-12(2,3)20-11(18)17-8-9-5-4-6-10(7-9)19-13(14,15)16/h4-8H,1-3H3
InChIKeyGBGXFFQMJRFSDE-UHFFFAOYSA-N
XLogP3.94
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate
CID 135083551
ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine
CID 171091545
tert-butyl (NE)-N-(naphthalen-2-ylmethylidene)carbamate
CID 11858848
tert-butyl (NE)-N-(pyridin-3-ylmethylidene)carbamate
CID 11481157
(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 6930859
3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 69489696
(Z)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 7567628
1-[(Z)-prop-1-enyl]-3-(trifluoromethoxy)benzene
CID 89117521
methane;3-(trifluoromethoxy)benzaldehyde
CID 143923091
ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 54080322
2-[3-(trifluoromethoxy)phenyl]ethenamine
CID 141333954
S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480677

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate (CID 123544531) is tert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate is CC(C)(C)OC(=O)N=Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate?
The InChIKey is GBGXFFQMJRFSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-12(2,3)20-11(18)17-8-9-5-4-6-10(7-9)19-13(14,15)16/h4-8H,1-3H3.
What are the key properties of tert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate?
tert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate has a molecular weight of 289.25 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(trifluoromethoxy)phenyl]methylidene]carbamate is sourced from PubChem (CID 123544531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).