tert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate

C14H17F3N2O3 — CID 86657963

IUPACtert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O3/c1-13(2,3)22-12(21)19(4)10-7-5-6-9(8-10)18-11(20)14(15,16)17/h5-8H,1-4H3,(H,18,20)
InChIKeyXFVMCHRTHXBGBZ-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.56
Rot. Bonds2

About tert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate

tert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate (PubChem CID 86657963) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
PubChem CID86657963
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Nametert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O3/c1-13(2,3)22-12(21)19(4)10-7-5-6-9(8-10)18-11(20)14(15,16)17/h5-8H,1-4H3,(H,18,20)
InChIKeyXFVMCHRTHXBGBZ-UHFFFAOYSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate (CID 86657963) is tert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate is CN(C(=O)OC(C)(C)C)c1cccc(NC(=O)C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate?
The InChIKey is XFVMCHRTHXBGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-13(2,3)22-12(21)19(4)10-7-5-6-9(8-10)18-11(20)14(15,16)17/h5-8H,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate?
tert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate has a molecular weight of 318.30 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamate is sourced from PubChem (CID 86657963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).