tert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate

C13H16F4N2O2 — CID 91215766

IUPACtert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate
SMILESCN(NC(=O)OC(C)(C)C)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H16F4N2O2/c1-12(2,3)21-11(20)18-19(4)10-7-8(13(15,16)17)5-6-9(10)14/h5-7H,1-4H3,(H,18,20)
InChIKeyXBQNIPGWXOKMCW-UHFFFAOYSA-N
MW308.28 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate

tert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate (PubChem CID 91215766) has the molecular formula C13H16F4N2O2 and a molecular weight of 308.28 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate
PubChem CID91215766
Molecular FormulaC13H16F4N2O2
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Nametert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate
SMILESCN(NC(=O)OC(C)(C)C)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H16F4N2O2/c1-12(2,3)21-11(20)18-19(4)10-7-8(13(15,16)17)5-6-9(10)14/h5-7H,1-4H3,(H,18,20)
InChIKeyXBQNIPGWXOKMCW-UHFFFAOYSA-N
XLogP3.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate (CID 91215766) is tert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate is CN(NC(=O)OC(C)(C)C)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate?
The InChIKey is XBQNIPGWXOKMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O2/c1-12(2,3)21-11(20)18-19(4)10-7-8(13(15,16)17)5-6-9(10)14/h5-7H,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate?
tert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate has a molecular weight of 308.28 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate is sourced from PubChem (CID 91215766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).