(E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid

C11H7ClF3NO3 — CID 58946734

IUPAC(E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cl)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C11H7ClF3NO3/c12-7-3-1-6(2-4-9(17)18)8(5-7)16-10(19)11(13,14)15/h1-5H,(H,16,19)(H,17,18)/b4-2+
InChIKeyZECIYOYICFNUCZ-DUXPYHPUSA-N
MW293.63 g/mol
LogP2.94
Rot. Bonds3

About (E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid (PubChem CID 58946734) has the molecular formula C11H7ClF3NO3 and a molecular weight of 293.63 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid
PubChem CID58946734
Molecular FormulaC11H7ClF3NO3
Molecular Weight293.63 g/mol
Exact Mass293.01
IUPAC Name(E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cl)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C11H7ClF3NO3/c12-7-3-1-6(2-4-9(17)18)8(5-7)16-10(19)11(13,14)15/h1-5H,(H,16,19)(H,17,18)/b4-2+
InChIKeyZECIYOYICFNUCZ-DUXPYHPUSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.63
LogP ≤ 52.94
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

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CID 3035668
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CID 80000
7-Chloro-3-hydroxyquinolin-2(1H)-one
CID 44176138
7-Chloroquinolin-2-ol
CID 344137
5,7-dichloro-2(1H)-quinolone-3-carboxylic acid
CID 10777566
4-Oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 676337
N-(5-Chloro-2-methylphenyl)maleamic acid
CID 5702437
(2E)-3-{[4-(Trifluoromethyl)phenyl]carbamoyl}prop-2-enoic acid
CID 709318
(2Z)-4-oxo-4-{[3-(trifluoromethyl)phenyl]amino}but-2-enoic acid
CID 1551725
N-(3,5-Dichlorophenyl)maleamic acid
CID 1590809
2'-(Trifluoromethyl)maleanilic acid
CID 699574
(Z)-4-(5-fluoro-2-methylanilino)-4-oxobut-2-enoic acid
CID 5702467

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid (CID 58946734) is (E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cl)cc1NC(=O)C(F)(F)F.
What is the InChIKey of (E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is ZECIYOYICFNUCZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H7ClF3NO3/c12-7-3-1-6(2-4-9(17)18)8(5-7)16-10(19)11(13,14)15/h1-5H,(H,16,19)(H,17,18)/b4-2+.
What are the key properties of (E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 293.63 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 58946734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).