(Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one

C12H11BrF2O — CID 106941899

IUPAC(Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H11BrF2O/c1-3-7(4-2)12(16)10-9(14)6-5-8(13)11(10)15/h3,5-6H,4H2,1-2H3/b7-3-
InChIKeyHORWAHBTULFNIX-CLTKARDFSA-N
MW289.12 g/mol
LogP4.27
Rot. Bonds3

About (Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one

(Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one (PubChem CID 106941899) has the molecular formula C12H11BrF2O and a molecular weight of 289.12 g/mol. Its IUPAC name is (Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one
PubChem CID106941899
Molecular FormulaC12H11BrF2O
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name(Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H11BrF2O/c1-3-7(4-2)12(16)10-9(14)6-5-8(13)11(10)15/h3,5-6H,4H2,1-2H3/b7-3-
InChIKeyHORWAHBTULFNIX-CLTKARDFSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one
CID 103447577
2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one
CID 106944004
3-bromo-2,6-difluorobenzoyl chloride
CID 51000132
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-2-methylbutan-1-one
CID 106941867
1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one
CID 106941670
(3-bromo-2,6-difluorophenyl)-phenylmethanone
CID 106941652
1-(3-bromo-2,6-difluorophenyl)-2-(4-methylphenyl)ethanone
CID 106941686
3-bromo-2,6-difluoro-N-(2-methylpropyl)benzamide
CID 83405802
1-(3-bromo-2,6-difluorophenyl)-2-hydroxy-3-methylbutan-1-one
CID 106941912
2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one
CID 106944051
(3-bromo-2,6-difluorophenyl)-(4-bromo-3-methylphenyl)methanone
CID 106944351
1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one
CID 106941861

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one?
The IUPAC name of (Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one (CID 106941899) is (Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one.
What is the SMILES notation for (Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one?
The canonical SMILES for (Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one is C/C=C(/CC)C(=O)c1c(F)ccc(Br)c1F.
What is the InChIKey of (Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one?
The InChIKey is HORWAHBTULFNIX-CLTKARDFSA-N. The full InChI is InChI=1S/C12H11BrF2O/c1-3-7(4-2)12(16)10-9(14)6-5-8(13)11(10)15/h3,5-6H,4H2,1-2H3/b7-3-.
What are the key properties of (Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one?
(Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one has a molecular weight of 289.12 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-bromo-2,6-difluorophenyl)-2-ethylbut-2-en-1-one is sourced from PubChem (CID 106941899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).