(Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one

C19H18BrFN2O — CID 143869146

IUPAC(Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one
SMILESC/C=C(C(=O)c1ccc(F)cc1)/C(C)=N\N(C)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrFN2O/c1-4-18(19(24)14-5-9-16(21)10-6-14)13(2)22-23(3)17-11-7-15(20)8-12-17/h4-12H,1-3H3/b18-4-,22-13-
InChIKeyTXKHGXFOXOFMKG-UAXNNGBCSA-N
MW389.27 g/mol
LogP5.23
Rot. Bonds5

About (Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one

(Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one (PubChem CID 143869146) has the molecular formula C19H18BrFN2O and a molecular weight of 389.27 g/mol. Its IUPAC name is (Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one
PubChem CID143869146
Molecular FormulaC19H18BrFN2O
Molecular Weight389.27 g/mol
Exact Mass388.06
IUPAC Name(Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one
SMILESC/C=C(C(=O)c1ccc(F)cc1)/C(C)=N\N(C)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrFN2O/c1-4-18(19(24)14-5-9-16(21)10-6-14)13(2)22-23(3)17-11-7-15(20)8-12-17/h4-12H,1-3H3/b18-4-,22-13-
InChIKeyTXKHGXFOXOFMKG-UAXNNGBCSA-N
XLogP5.23
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.27
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione
CID 70568028
3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
CID 123608468
1-(4-bromophenyl)-2-(N-ethyl-4-fluoroanilino)ethanone
CID 63566302
1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 131954889
N-(butan-2-ylideneamino)-4-fluoro-N-methylaniline
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N-[(E)-1-(4-bromophenyl)ethylideneamino]-N-ethenyl-4-fluorobenzenesulfinamide
CID 155312291
N-(4-bromophenyl)-4-fluoro-N-methylbenzenesulfonamide
CID 100502341
N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
CID 2709679
3-bromo-N-(4-fluorophenyl)-N,4-dimethylbenzamide
CID 79467031
1-(4-bromophenyl)-3-(4-fluoroanilino)propan-1-one
CID 3403604
N-[4-[acetyl(methyl)amino]phenyl]-4-fluoro-N-methylbenzamide
CID 113094823
2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-fluorophenyl)ethanone
CID 45135393

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one?
The IUPAC name of (Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one (CID 143869146) is (Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one.
What is the SMILES notation for (Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one?
The canonical SMILES for (Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one is C/C=C(C(=O)c1ccc(F)cc1)/C(C)=N\N(C)c1ccc(Br)cc1.
What is the InChIKey of (Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one?
The InChIKey is TXKHGXFOXOFMKG-UAXNNGBCSA-N. The full InChI is InChI=1S/C19H18BrFN2O/c1-4-18(19(24)14-5-9-16(21)10-6-14)13(2)22-23(3)17-11-7-15(20)8-12-17/h4-12H,1-3H3/b18-4-,22-13-.
What are the key properties of (Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one?
(Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one has a molecular weight of 389.27 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(Z)-N-(4-bromo-N-methylanilino)-C-methylcarbonimidoyl]-1-(4-fluorophenyl)but-2-en-1-one is sourced from PubChem (CID 143869146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).