(E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one

C13H11Cl2FO — CID 19769958

IUPAC(E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one
SMILESCC(=O)/C(F)=C\C1CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2FO/c1-7(17)13(16)6-9-4-10(9)8-2-3-11(14)12(15)5-8/h2-3,5-6,9-10H,4H2,1H3/b13-6+
InChIKeyQVAOUCRUBKRPRN-AWNIVKPZSA-N
MW273.13 g/mol
LogP4.54
Rot. Bonds3

About (E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one

(E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one (PubChem CID 19769958) has the molecular formula C13H11Cl2FO and a molecular weight of 273.13 g/mol. Its IUPAC name is (E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one
PubChem CID19769958
Molecular FormulaC13H11Cl2FO
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name(E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one
SMILESCC(=O)/C(F)=C\C1CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2FO/c1-7(17)13(16)6-9-4-10(9)8-2-3-11(14)12(15)5-8/h2-3,5-6,9-10H,4H2,1H3/b13-6+
InChIKeyQVAOUCRUBKRPRN-AWNIVKPZSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(3,4-dichlorophenyl)cyclopropyl]-2-fluoroprop-2-enal
CID 19769973
(2E,4Z)-5-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropyl]-4-fluoro-N-(3-methylbutan-2-yl)penta-2,4-dienamide
CID 142625195
1-[2-(3,4-dichlorophenyl)cyclopropyl]ethanone
CID 43150273
(E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal
CID 141111886
ethyl 5-[(2R)-2-(3,4-dichlorophenyl)cyclopropyl]penta-2,4-dienoate
CID 173364105
cis-(1R,2S)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 95245016
2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1,1-dimethylguanidine
CID 122082463
(1S)-1-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]ethanol
CID 95002839
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 119522635
methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 67232915
methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate
CID 102065753
methyl (2R,5S,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 46877879

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one?
The IUPAC name of (E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one (CID 19769958) is (E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one?
The canonical SMILES for (E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one is CC(=O)/C(F)=C\C1CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one?
The InChIKey is QVAOUCRUBKRPRN-AWNIVKPZSA-N. The full InChI is InChI=1S/C13H11Cl2FO/c1-7(17)13(16)6-9-4-10(9)8-2-3-11(14)12(15)5-8/h2-3,5-6,9-10H,4H2,1H3/b13-6+.
What are the key properties of (E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one?
(E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one has a molecular weight of 273.13 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(3,4-dichlorophenyl)cyclopropyl]-3-fluorobut-3-en-2-one is sourced from PubChem (CID 19769958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).