tert-butyl N-[4-methyl-3-(trifluoromethyl)anilino]carbamate

C13H17F3N2O2 — CID 90065672

IUPACtert-butyl N-[4-methyl-3-(trifluoromethyl)anilino]carbamate
SMILESCc1ccc(NNC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c1-8-5-6-9(7-10(8)13(14,15)16)17-18-11(19)20-12(2,3)4/h5-7,17H,1-4H3,(H,18,19)
InChIKeyQFIUNVUUSYIHRL-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.87
Rot. Bonds2

About tert-butyl N-[4-methyl-3-(trifluoromethyl)anilino]carbamate

tert-butyl N-[4-methyl-3-(trifluoromethyl)anilino]carbamate (PubChem CID 90065672) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-3-(trifluoromethyl)anilino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-3-(trifluoromethyl)anilino]carbamate
PubChem CID90065672
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Nametert-butyl N-[4-methyl-3-(trifluoromethyl)anilino]carbamate
SMILESCc1ccc(NNC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c1-8-5-6-9(7-10(8)13(14,15)16)17-18-11(19)20-12(2,3)4/h5-7,17H,1-4H3,(H,18,19)
InChIKeyQFIUNVUUSYIHRL-UHFFFAOYSA-N
XLogP3.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.87
H-Bond Donors ≤ 52
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-[4-methyl-3-(trifluoromethyl)anilino]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-3-(trifluoromethyl)anilino]carbamate (CID 90065672) is tert-butyl N-[4-methyl-3-(trifluoromethyl)anilino]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-3-(trifluoromethyl)anilino]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-3-(trifluoromethyl)anilino]carbamate is Cc1ccc(NNC(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[4-methyl-3-(trifluoromethyl)anilino]carbamate?
The InChIKey is QFIUNVUUSYIHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-8-5-6-9(7-10(8)13(14,15)16)17-18-11(19)20-12(2,3)4/h5-7,17H,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[4-methyl-3-(trifluoromethyl)anilino]carbamate?
tert-butyl N-[4-methyl-3-(trifluoromethyl)anilino]carbamate has a molecular weight of 290.29 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-3-(trifluoromethyl)anilino]carbamate is sourced from PubChem (CID 90065672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).