(Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one

C12H13BrFNO — CID 71150704

IUPAC(Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one
SMILESC/C(=C/C(=O)c1ccc(Br)cc1F)N(C)C
InChIInChI=1S/C12H13BrFNO/c1-8(15(2)3)6-12(16)10-5-4-9(13)7-11(10)14/h4-7H,1-3H3/b8-6-
InChIKeyBKVBQWZHBVHVBQ-VURMDHGXSA-N
MW286.14 g/mol
LogP3.24
Rot. Bonds3

About (Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one

(Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one (PubChem CID 71150704) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is (Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one
PubChem CID71150704
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name(Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one
SMILESC/C(=C/C(=O)c1ccc(Br)cc1F)N(C)C
InChIInChI=1S/C12H13BrFNO/c1-8(15(2)3)6-12(16)10-5-4-9(13)7-11(10)14/h4-7H,1-3H3/b8-6-
InChIKeyBKVBQWZHBVHVBQ-VURMDHGXSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-amino-4-chloro-3-fluorophenyl)methyl]-7-bromo-2-methylquinolin-4-one;(E)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one
CID 157243173
3-(4-bromo-2-fluorophenyl)-3-oxopropanal
CID 82967650
4-bromo-2-fluoro-N-methyl-N-propylbenzamide
CID 43271494
2-bromo-1-(4-bromo-2-fluorophenyl)-2,2-difluoroethanone
CID 130137043
1-(4-bromo-2-fluorophenyl)-2,2-difluoropropan-1-one
CID 148880045
(E)-1-(4-bromo-2-fluorophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68744625
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 79189818
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 90689593
1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one
CID 115780811
3-(4-bromo-2-fluorophenyl)-1,1-dimethylurea
CID 110460006
4-bromo-N-[2-(ethylamino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 60956172

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one?
The IUPAC name of (Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one (CID 71150704) is (Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one is C/C(=C/C(=O)c1ccc(Br)cc1F)N(C)C.
What is the InChIKey of (Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one?
The InChIKey is BKVBQWZHBVHVBQ-VURMDHGXSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-8(15(2)3)6-12(16)10-5-4-9(13)7-11(10)14/h4-7H,1-3H3/b8-6-.
What are the key properties of (Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one?
(Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one has a molecular weight of 286.14 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-bromo-2-fluorophenyl)-3-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 71150704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).