1-(2-chloro-3-fluorophenyl)but-3-en-1-one

C10H8ClFO — CID 114964267

IUPAC1-(2-chloro-3-fluorophenyl)but-3-en-1-one
SMILESC=CCC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C10H8ClFO/c1-2-4-9(13)7-5-3-6-8(12)10(7)11/h2-3,5-6H,1,4H2
InChIKeyKXQQOKLKPIEQJI-UHFFFAOYSA-N
MW198.62 g/mol
LogP3.24
Rot. Bonds3

About 1-(2-chloro-3-fluorophenyl)but-3-en-1-one

1-(2-chloro-3-fluorophenyl)but-3-en-1-one (PubChem CID 114964267) has the molecular formula C10H8ClFO and a molecular weight of 198.62 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)but-3-en-1-one
PubChem CID114964267
Molecular FormulaC10H8ClFO
Molecular Weight198.62 g/mol
Exact Mass198.02
IUPAC Name1-(2-chloro-3-fluorophenyl)but-3-en-1-one
SMILESC=CCC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C10H8ClFO/c1-2-4-9(13)7-5-3-6-8(12)10(7)11/h2-3,5-6H,1,4H2
InChIKeyKXQQOKLKPIEQJI-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.62
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-difluorophenyl)but-3-en-1-one
CID 116659426
1-(3-chloro-2-fluorophenyl)but-3-en-1-one
CID 64713430
3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile
CID 81454737
1-naphthalen-1-ylbut-3-en-1-one
CID 11030731
2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid
CID 81454566
1-(2-chloro-3-fluorophenyl)-2-(2-methoxyphenyl)ethanone
CID 81453841
1-(2-chloro-3-fluorophenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 114968326
1-(3-hydroxy-2-prop-2-enylphenyl)but-3-en-1-one
CID 174515544
1-(2-chloro-3-fluorophenyl)-3-methylbut-2-en-1-one
CID 115780660
2-(4-bromo-2-chlorophenyl)-1-(2-chloro-3-fluorophenyl)ethanone
CID 115801799
1-(2-chloro-3-fluorophenyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 115812505
ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate
CID 146009845

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)but-3-en-1-one?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)but-3-en-1-one (CID 114964267) is 1-(2-chloro-3-fluorophenyl)but-3-en-1-one.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)but-3-en-1-one?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)but-3-en-1-one is C=CCC(=O)c1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)but-3-en-1-one?
The InChIKey is KXQQOKLKPIEQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO/c1-2-4-9(13)7-5-3-6-8(12)10(7)11/h2-3,5-6H,1,4H2.
What are the key properties of 1-(2-chloro-3-fluorophenyl)but-3-en-1-one?
1-(2-chloro-3-fluorophenyl)but-3-en-1-one has a molecular weight of 198.62 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)but-3-en-1-one is sourced from PubChem (CID 114964267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).