tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate

C14H16BrF3N2O3 — CID 60596349

IUPACtert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H16BrF3N2O3/c1-13(2,3)23-12(22)19-7-11(21)20-8-4-5-10(15)9(6-8)14(16,17)18/h4-6H,7H2,1-3H3,(H,19,22)(H,20,21)
InChIKeySSBZMHOBFPZEHY-UHFFFAOYSA-N
MW397.19 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate (PubChem CID 60596349) has the molecular formula C14H16BrF3N2O3 and a molecular weight of 397.19 g/mol. Its IUPAC name is tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate
PubChem CID60596349
Molecular FormulaC14H16BrF3N2O3
Molecular Weight397.19 g/mol
Exact Mass396.03
IUPAC Nametert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H16BrF3N2O3/c1-13(2,3)23-12(22)19-7-11(21)20-8-4-5-10(15)9(6-8)14(16,17)18/h4-6H,7H2,1-3H3,(H,19,22)(H,20,21)
InChIKeySSBZMHOBFPZEHY-UHFFFAOYSA-N
XLogP3.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103821698
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957929
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 2542293
tert-butyl N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]carbamate
CID 134311773
tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate
CID 167964651
3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide
CID 60565767
N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide
CID 103604165
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
2-[4-bromo-3-(trifluoromethyl)anilino]-N-(3-cyanophenyl)acetamide
CID 7922867
tert-butyl N-[2-[3-[(4-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917109
N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide
CID 26921450
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-hydroxyethyl)urea
CID 66817245

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate (CID 60596349) is tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate?
The InChIKey is SSBZMHOBFPZEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O3/c1-13(2,3)23-12(22)19-7-11(21)20-8-4-5-10(15)9(6-8)14(16,17)18/h4-6H,7H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate has a molecular weight of 397.19 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 60596349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).