tert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate

C20H24BrF3N2O4 — CID 101422469

IUPACtert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESC=CCON(c1ccc(Br)cc1)C(C(=O)OC(C)(C)C)N(CC=C)C(=O)C(F)(F)F
InChIInChI=1S/C20H24BrF3N2O4/c1-6-12-25(18(28)20(22,23)24)16(17(27)30-19(3,4)5)26(29-13-7-2)15-10-8-14(21)9-11-15/h6-11,16H,1-2,12-13H2,3-5H3
InChIKeyUFVUFOHPUMQKDV-UHFFFAOYSA-N
MW493.32 g/mol
LogP4.62
Rot. Bonds9

About tert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate

tert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 101422469) has the molecular formula C20H24BrF3N2O4 and a molecular weight of 493.32 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID101422469
Molecular FormulaC20H24BrF3N2O4
Molecular Weight493.32 g/mol
Exact Mass492.09
IUPAC Nametert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESC=CCON(c1ccc(Br)cc1)C(C(=O)OC(C)(C)C)N(CC=C)C(=O)C(F)(F)F
InChIInChI=1S/C20H24BrF3N2O4/c1-6-12-25(18(28)20(22,23)24)16(17(27)30-19(3,4)5)26(29-13-7-2)15-10-8-14(21)9-11-15/h6-11,16H,1-2,12-13H2,3-5H3
InChIKeyUFVUFOHPUMQKDV-UHFFFAOYSA-N
XLogP4.62
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-cyano-2,2-dimethylpropyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 11322603
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate
CID 139188459
5-O-tert-butyl 1-O-ethyl (3S)-3-(4-bromophenyl)-2,2-difluoro-4-methylidenepentanedioate
CID 162404647
tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate
CID 176883752
tert-butyl 2-[bis(prop-2-enyl)amino]-2-trimethylsilylacetate
CID 23650776
tert-butyl N-(4-hydroxyphenyl)-N-prop-2-enylcarbamate
CID 68626406
(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride
CID 140980370
N-[(R)-cyano-(3-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 134917173
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-(ethenylamino)acetate
CID 174271612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of tert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate (CID 101422469) is tert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for tert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate is C=CCON(c1ccc(Br)cc1)C(C(=O)OC(C)(C)C)N(CC=C)C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is UFVUFOHPUMQKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrF3N2O4/c1-6-12-25(18(28)20(22,23)24)16(17(27)30-19(3,4)5)26(29-13-7-2)15-10-8-14(21)9-11-15/h6-11,16H,1-2,12-13H2,3-5H3.
What are the key properties of tert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate?
tert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 493.32 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-N-prop-2-enoxyanilino)-2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 101422469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).