(Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

C12H11ClF3NO2 — CID 15111758

IUPAC(Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCO/C(=C\C(=O)C(F)(F)F)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClF3NO2/c1-2-19-11(7-10(18)12(14,15)16)17-9-5-3-8(13)4-6-9/h3-7,17H,2H2,1H3/b11-7-
InChIKeyZRFXDFVWZHZMQR-XFFZJAGNSA-N
MW293.67 g/mol
LogP3.76
Rot. Bonds5

About (Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

(Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (PubChem CID 15111758) has the molecular formula C12H11ClF3NO2 and a molecular weight of 293.67 g/mol. Its IUPAC name is (Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
PubChem CID15111758
Molecular FormulaC12H11ClF3NO2
Molecular Weight293.67 g/mol
Exact Mass293.04
IUPAC Name(Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCO/C(=C\C(=O)C(F)(F)F)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClF3NO2/c1-2-19-11(7-10(18)12(14,15)16)17-9-5-3-8(13)4-6-9/h3-7,17H,2H2,1H3/b11-7-
InChIKeyZRFXDFVWZHZMQR-XFFZJAGNSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 134921259
4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
CID 72745242
ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate
CID 100940925
[1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride
CID 2763884
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
(E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 96551762
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate
CID 3811515
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851828
2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
CID 9106578
(E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one
CID 100936418
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (CID 15111758) is (Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is CCO/C(=C\C(=O)C(F)(F)F)Nc1ccc(Cl)cc1.
What is the InChIKey of (Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is ZRFXDFVWZHZMQR-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H11ClF3NO2/c1-2-19-11(7-10(18)12(14,15)16)17-9-5-3-8(13)4-6-9/h3-7,17H,2H2,1H3/b11-7-.
What are the key properties of (Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
(Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 293.67 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 15111758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).