2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide

C15H10ClF3N2O2S — CID 3302598

IUPAC2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide
SMILESO=C(C=C(NNC(=O)c1ccccc1Cl)C(F)(F)F)c1cccs1
InChIInChI=1S/C15H10ClF3N2O2S/c16-10-5-2-1-4-9(10)14(23)21-20-13(15(17,18)19)8-11(22)12-6-3-7-24-12/h1-8,20H,(H,21,23)
InChIKeyDEOGQBROUYKYEL-UHFFFAOYSA-N
MW374.77 g/mol
LogP3.96
Rot. Bonds5

About 2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide

2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide (PubChem CID 3302598) has the molecular formula C15H10ClF3N2O2S and a molecular weight of 374.77 g/mol. Its IUPAC name is 2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide
PubChem CID3302598
Molecular FormulaC15H10ClF3N2O2S
Molecular Weight374.77 g/mol
Exact Mass374.01
IUPAC Name2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide
SMILESO=C(C=C(NNC(=O)c1ccccc1Cl)C(F)(F)F)c1cccs1
InChIInChI=1S/C15H10ClF3N2O2S/c16-10-5-2-1-4-9(10)14(23)21-20-13(15(17,18)19)8-11(22)12-6-3-7-24-12/h1-8,20H,(H,21,23)
InChIKeyDEOGQBROUYKYEL-UHFFFAOYSA-N
XLogP3.96
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.77
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N'-(1-thiophen-2-ylethenyl)benzohydrazide
CID 4158254
2-chloro-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide
CID 5161810
(Z)-4,4,4-trifluoro-3-phenyl-1-thiophen-2-ylbut-2-en-1-one
CID 7124332
bis(diphenylphosphorylbenzene);europium;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one
CID 176775929
2-chloro-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 35932014
2,6-dichloro-N'-(2-chlorobenzoyl)benzohydrazide
CID 78774908
2-chloro-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
CID 5333978
4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
CID 57367558
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503
N,N,N',N'-tetramethylethane-1,2-diamine;bis((E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one);zinc
CID 172913454
N,N,N',N'-tetramethylethane-1,2-diamine;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;(E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;zinc
CID 178186212
3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
CID 178078508

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide?
The IUPAC name of 2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide (CID 3302598) is 2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide.
What is the SMILES notation for 2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide?
The canonical SMILES for 2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide is O=C(C=C(NNC(=O)c1ccccc1Cl)C(F)(F)F)c1cccs1.
What is the InChIKey of 2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide?
The InChIKey is DEOGQBROUYKYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O2S/c16-10-5-2-1-4-9(10)14(23)21-20-13(15(17,18)19)8-11(22)12-6-3-7-24-12/h1-8,20H,(H,21,23).
What are the key properties of 2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide?
2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide has a molecular weight of 374.77 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbut-2-en-2-yl)benzohydrazide is sourced from PubChem (CID 3302598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).