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

C11H10BrFO — CID 103090855

IUPAC(E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/c1ccc(Br)c(F)c1
InChIInChI=1S/C11H10BrFO/c1-7(8(2)14)5-9-3-4-10(12)11(13)6-9/h3-6H,1-2H3/b7-5+
InChIKeyIRJURAMUZDNLTP-FNORWQNLSA-N
MW257.10 g/mol
LogP3.58
Rot. Bonds2

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

(E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one (PubChem CID 103090855) has the molecular formula C11H10BrFO and a molecular weight of 257.10 g/mol. Its IUPAC name is (E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one
PubChem CID103090855
Molecular FormulaC11H10BrFO
Molecular Weight257.10 g/mol
Exact Mass255.99
IUPAC Name(E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/c1ccc(Br)c(F)c1
InChIInChI=1S/C11H10BrFO/c1-7(8(2)14)5-9-3-4-10(12)11(13)6-9/h3-6H,1-2H3/b7-5+
InChIKeyIRJURAMUZDNLTP-FNORWQNLSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 53.58
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-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103090853
(E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one
CID 103090935
3-(4-bromo-3-fluorophenyl)prop-2-enamide
CID 169482722
3-methyl-4-(3-methylphenyl)but-3-en-2-one
CID 67408279
(E)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enoic acid
CID 55255383
N-[3-(4-bromo-3-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808888
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
1-bromo-4-[(E)-3-bromoprop-1-enyl]-2-fluorobenzene
CID 81440266
1-bromo-2-fluoro-4-[(E)-pent-1-enyl]benzene
CID 151979932
N-[(2Z)-2-[(4-bromo-3-fluorophenyl)methylidene]butyl]cyclopropanamine
CID 81441146
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
(Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one
CID 22813555

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one?
The IUPAC name of (E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one (CID 103090855) is (E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one is CC(=O)/C(C)=C/c1ccc(Br)c(F)c1.
What is the InChIKey of (E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one?
The InChIKey is IRJURAMUZDNLTP-FNORWQNLSA-N. The full InChI is InChI=1S/C11H10BrFO/c1-7(8(2)14)5-9-3-4-10(12)11(13)6-9/h3-6H,1-2H3/b7-5+.
What are the key properties of (E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one?
(E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one has a molecular weight of 257.10 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 103090855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).