(E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one

C11H9BrClFO — CID 106761967

IUPAC(E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one
SMILESCC/C=C/C(=O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C11H9BrClFO/c1-2-3-4-9(15)7-5-6-8(12)10(13)11(7)14/h3-6H,2H2,1H3/b4-3+
InChIKeyNOGARDSQLPBSPJ-ONEGZZNKSA-N
MW291.55 g/mol
LogP4.39
Rot. Bonds3

About (E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one

(E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one (PubChem CID 106761967) has the molecular formula C11H9BrClFO and a molecular weight of 291.55 g/mol. Its IUPAC name is (E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one
PubChem CID106761967
Molecular FormulaC11H9BrClFO
Molecular Weight291.55 g/mol
Exact Mass289.95
IUPAC Name(E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one
SMILESCC/C=C/C(=O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C11H9BrClFO/c1-2-3-4-9(15)7-5-6-8(12)10(13)11(7)14/h3-6H,2H2,1H3/b4-3+
InChIKeyNOGARDSQLPBSPJ-ONEGZZNKSA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-chloro-2-fluorophenyl)pent-2-en-1-one
CID 103454310
1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 106761854
1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one
CID 106764158
2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one
CID 106763995
2-amino-1-(4-bromo-3-chloro-2-fluorophenyl)pentan-1-one
CID 106763933
2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one
CID 106764103
1-(4-bromo-3-chloro-2-fluorophenyl)-3-(methylamino)propan-1-one
CID 106763954
(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methanone
CID 106764260
(4-bromo-3-chloro-2-fluorophenyl)-(5-bromo-2-fluorophenyl)methanone
CID 106761942
1-bromo-4-[(Z)-5-bromopent-2-en-2-yl]-2-chloro-3-fluorobenzene
CID 106763763
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(3,5-difluorophenyl)ethanone
CID 106761722
(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone
CID 106761933

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one (CID 106761967) is (E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one is CC/C=C/C(=O)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of (E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one?
The InChIKey is NOGARDSQLPBSPJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H9BrClFO/c1-2-3-4-9(15)7-5-6-8(12)10(13)11(7)14/h3-6H,2H2,1H3/b4-3+.
What are the key properties of (E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one?
(E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one has a molecular weight of 291.55 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one is sourced from PubChem (CID 106761967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).