(E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one

C11H10ClFO — CID 103090853

IUPAC(E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H10ClFO/c1-7(8(2)14)5-9-3-4-11(13)10(12)6-9/h3-6H,1-2H3/b7-5+
InChIKeyNCHSAFWFTOARDL-FNORWQNLSA-N
MW212.65 g/mol
LogP3.47
Rot. Bonds2

About (E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one

(E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one (PubChem CID 103090853) has the molecular formula C11H10ClFO and a molecular weight of 212.65 g/mol. Its IUPAC name is (E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one
PubChem CID103090853
Molecular FormulaC11H10ClFO
Molecular Weight212.65 g/mol
Exact Mass212.04
IUPAC Name(E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H10ClFO/c1-7(8(2)14)5-9-3-4-11(13)10(12)6-9/h3-6H,1-2H3/b7-5+
InChIKeyNCHSAFWFTOARDL-FNORWQNLSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.65
LogP ≤ 53.47
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

(E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one
CID 103090855
2-chloro-1-fluoro-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 81165656
4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene
CID 81157319
(E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one
CID 103090935
(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide
CID 97305606
2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene
CID 20771904
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
(E)-4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-2-amine
CID 103092177
(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid
CID 67745251
(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-N-ethylbutan-1-amine
CID 81155944
[(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate
CID 2739245

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one?
The IUPAC name of (E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one (CID 103090853) is (E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one is CC(=O)/C(C)=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one?
The InChIKey is NCHSAFWFTOARDL-FNORWQNLSA-N. The full InChI is InChI=1S/C11H10ClFO/c1-7(8(2)14)5-9-3-4-11(13)10(12)6-9/h3-6H,1-2H3/b7-5+.
What are the key properties of (E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one?
(E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one has a molecular weight of 212.65 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 103090853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).