2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid

C19H12BrF6NO3 — CID 87305727

IUPAC2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid
SMILESO=C(/C=C/c1ccc(C(=O)O)c(Br)c1)NC(c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C19H12BrF6NO3/c20-14-8-10(4-6-13(14)17(29)30)5-7-15(28)27-16(19(24,25)26)11-2-1-3-12(9-11)18(21,22)23/h1-9,16H,(H,27,28)(H,29,30)/b7-5+
InChIKeyQVTXXENKVIKLLJ-FNORWQNLSA-N
MW496.20 g/mol
LogP5.60
Rot. Bonds5

About 2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid

2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid (PubChem CID 87305727) has the molecular formula C19H12BrF6NO3 and a molecular weight of 496.20 g/mol. Its IUPAC name is 2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid
PubChem CID87305727
Molecular FormulaC19H12BrF6NO3
Molecular Weight496.20 g/mol
Exact Mass494.99
IUPAC Name2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid
SMILESO=C(/C=C/c1ccc(C(=O)O)c(Br)c1)NC(c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C19H12BrF6NO3/c20-14-8-10(4-6-13(14)17(29)30)5-7-15(28)27-16(19(24,25)26)11-2-1-3-12(9-11)18(21,22)23/h1-9,16H,(H,27,28)(H,29,30)/b7-5+
InChIKeyQVTXXENKVIKLLJ-FNORWQNLSA-N
XLogP5.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.20
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid
CID 123524284
(E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 86653069
2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 76714297
tert-butyl N-[[2-methyl-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]phenyl]methyl]carbamate
CID 88946015
N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 124565620
tert-butyl-[5-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 173052559
(E)-3-[4-[(E)-(2,2,2-trifluoroethylcarbamoylhydrazinylidene)methyl]-3-(trifluoromethyl)phenyl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 71819571
3-pyridin-4-yl-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 103598367
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 55794805
4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 13228845
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 55794683
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 18226893

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid?
The IUPAC name of 2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid (CID 87305727) is 2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid?
The canonical SMILES for 2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid is O=C(/C=C/c1ccc(C(=O)O)c(Br)c1)NC(c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid?
The InChIKey is QVTXXENKVIKLLJ-FNORWQNLSA-N. The full InChI is InChI=1S/C19H12BrF6NO3/c20-14-8-10(4-6-13(14)17(29)30)5-7-15(28)27-16(19(24,25)26)11-2-1-3-12(9-11)18(21,22)23/h1-9,16H,(H,27,28)(H,29,30)/b7-5+.
What are the key properties of 2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid?
2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid has a molecular weight of 496.20 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]benzoic acid is sourced from PubChem (CID 87305727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).