4-(4-chloro-2-fluorophenyl)but-3-en-2-one

C10H8ClFO — CID 67127595

IUPAC4-(4-chloro-2-fluorophenyl)but-3-en-2-one
SMILESCC(=O)C=Cc1ccc(Cl)cc1F
InChIInChI=1S/C10H8ClFO/c1-7(13)2-3-8-4-5-9(11)6-10(8)12/h2-6H,1H3
InChIKeyLGJUGMMUAJGMCA-UHFFFAOYSA-N
MW198.62 g/mol
LogP3.08
Rot. Bonds2

About 4-(4-chloro-2-fluorophenyl)but-3-en-2-one

4-(4-chloro-2-fluorophenyl)but-3-en-2-one (PubChem CID 67127595) has the molecular formula C10H8ClFO and a molecular weight of 198.62 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)but-3-en-2-one
PubChem CID67127595
Molecular FormulaC10H8ClFO
Molecular Weight198.62 g/mol
Exact Mass198.02
IUPAC Name4-(4-chloro-2-fluorophenyl)but-3-en-2-one
SMILESCC(=O)C=Cc1ccc(Cl)cc1F
InChIInChI=1S/C10H8ClFO/c1-7(13)2-3-8-4-5-9(11)6-10(8)12/h2-6H,1H3
InChIKeyLGJUGMMUAJGMCA-UHFFFAOYSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.62
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
5-[3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-1H-pyridin-2-one
CID 66668329
(E,3R)-6-(4-chloro-2-fluorophenyl)-3-methoxyhex-5-en-2-one
CID 177204728
(E,2R)-6-(4-chloro-2-fluorophenyl)-2-(2-methylpropyl)-4-oxohex-5-enehydrazide
CID 163757396
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one
CID 123503283
3-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 138660057
(E)-3-(4-chloro-2-fluorophenyl)-N-methylprop-2-en-1-amine
CID 114867476
3-(2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 53401635
(E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one
CID 20765629
1,5-bis(2,4-difluorophenyl)penta-1,4-dien-3-one
CID 68697765
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)but-3-en-2-one?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)but-3-en-2-one (CID 67127595) is 4-(4-chloro-2-fluorophenyl)but-3-en-2-one.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)but-3-en-2-one?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)but-3-en-2-one is CC(=O)C=Cc1ccc(Cl)cc1F.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)but-3-en-2-one?
The InChIKey is LGJUGMMUAJGMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO/c1-7(13)2-3-8-4-5-9(11)6-10(8)12/h2-6H,1H3.
What are the key properties of 4-(4-chloro-2-fluorophenyl)but-3-en-2-one?
4-(4-chloro-2-fluorophenyl)but-3-en-2-one has a molecular weight of 198.62 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)but-3-en-2-one is sourced from PubChem (CID 67127595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).