(E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one

C11H9ClF3NO2 — CID 177486679

IUPAC(E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one
SMILESC/C(=C\C(=O)C(F)(F)F)Nc1cc(Cl)ccc1O
InChIInChI=1S/C11H9ClF3NO2/c1-6(4-10(18)11(13,14)15)16-8-5-7(12)2-3-9(8)17/h2-5,16-17H,1H3/b6-4+
InChIKeyRCWISAXKGLYFEF-GQCTYLIASA-N
MW279.65 g/mol
LogP3.49
Rot. Bonds3

About (E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one

(E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one (PubChem CID 177486679) has the molecular formula C11H9ClF3NO2 and a molecular weight of 279.65 g/mol. Its IUPAC name is (E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one
PubChem CID177486679
Molecular FormulaC11H9ClF3NO2
Molecular Weight279.65 g/mol
Exact Mass279.03
IUPAC Name(E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one
SMILESC/C(=C\C(=O)C(F)(F)F)Nc1cc(Cl)ccc1O
InChIInChI=1S/C11H9ClF3NO2/c1-6(4-10(18)11(13,14)15)16-8-5-7(12)2-3-9(8)17/h2-5,16-17H,1H3/b6-4+
InChIKeyRCWISAXKGLYFEF-GQCTYLIASA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.65
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914686
(Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one
CID 139061491
N-(5-chloro-2-hydroxyphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 71508594
1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide
CID 57074099
N-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)acetamide
CID 1262869
(E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one
CID 177457771
methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate
CID 6241799
(Z)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoic acid
CID 18877712
N'-(5-chloro-2-hydroxyphenyl)-N-(4-chlorophenyl)oxamide
CID 108516598
N'-tert-butyl-N-(5-chloro-2-hydroxyphenyl)-N'-ethyloxamide
CID 108519777
N-(5-chloro-2-hydroxyphenyl)-4-ethenylbenzamide
CID 58895575
N-(5-chloro-2-hydroxyphenyl)-N',N'-dipropyloxamide
CID 108519738

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one?
The IUPAC name of (E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one (CID 177486679) is (E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one.
What is the SMILES notation for (E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one?
The canonical SMILES for (E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one is C/C(=C\C(=O)C(F)(F)F)Nc1cc(Cl)ccc1O.
What is the InChIKey of (E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one?
The InChIKey is RCWISAXKGLYFEF-GQCTYLIASA-N. The full InChI is InChI=1S/C11H9ClF3NO2/c1-6(4-10(18)11(13,14)15)16-8-5-7(12)2-3-9(8)17/h2-5,16-17H,1H3/b6-4+.
What are the key properties of (E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one?
(E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one has a molecular weight of 279.65 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one is sourced from PubChem (CID 177486679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).