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

C14H16F3NO3 — CID 138964997

IUPACtert-butyl N-methyl-N-[4-(trifluoromethyl)benzoyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c1-13(2,3)21-12(20)18(4)11(19)9-5-7-10(8-6-9)14(15,16)17/h5-8H,1-4H3
InChIKeyXTOFZECINRMMIK-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.71
Rot. Bonds1

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

tert-butyl N-methyl-N-[4-(trifluoromethyl)benzoyl]carbamate (PubChem CID 138964997) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-(trifluoromethyl)benzoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-(trifluoromethyl)benzoyl]carbamate
PubChem CID138964997
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Nametert-butyl N-methyl-N-[4-(trifluoromethyl)benzoyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c1-13(2,3)21-12(20)18(4)11(19)9-5-7-10(8-6-9)14(15,16)17/h5-8H,1-4H3
InChIKeyXTOFZECINRMMIK-UHFFFAOYSA-N
XLogP3.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-(trifluoromethyl)benzoyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-(trifluoromethyl)benzoyl]carbamate (CID 138964997) is tert-butyl N-methyl-N-[4-(trifluoromethyl)benzoyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-(trifluoromethyl)benzoyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-(trifluoromethyl)benzoyl]carbamate is CN(C(=O)OC(C)(C)C)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[4-(trifluoromethyl)benzoyl]carbamate?
The InChIKey is XTOFZECINRMMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-13(2,3)21-12(20)18(4)11(19)9-5-7-10(8-6-9)14(15,16)17/h5-8H,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[4-(trifluoromethyl)benzoyl]carbamate?
tert-butyl N-methyl-N-[4-(trifluoromethyl)benzoyl]carbamate has a molecular weight of 303.28 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-(trifluoromethyl)benzoyl]carbamate is sourced from PubChem (CID 138964997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).