tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate

C13H15F4NO2 — CID 86617534

IUPACtert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H15F4NO2/c1-12(2,3)20-11(19)18-7-8-5-4-6-9(10(8)14)13(15,16)17/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyZINQJVWWSHNLTP-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.87
Rot. Bonds2

About tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 86617534) has the molecular formula C13H15F4NO2 and a molecular weight of 293.26 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID86617534
Molecular FormulaC13H15F4NO2
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC Nametert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H15F4NO2/c1-12(2,3)20-11(19)18-7-8-5-4-6-9(10(8)14)13(15,16)17/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyZINQJVWWSHNLTP-UHFFFAOYSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate (CID 86617534) is tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(C(F)(F)F)c1F.
What is the InChIKey of tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is ZINQJVWWSHNLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2/c1-12(2,3)20-11(19)18-7-8-5-4-6-9(10(8)14)13(15,16)17/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 293.26 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 86617534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).