acetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride

C49H33Br2Cl8F6N9O5S2 — CID 159758623

IUPACacetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride
SMILESCC(=O)Nc1ccc(Br)c(Cl)c1F.CC(=O)OC(C)=O.Nc1ccc(Br)c(Cl)c1F.Nc1cccc(Cl)c1F.S=C(Cl)Cl.[C-]#[N+]c1ccc(N)c(F)c1Cl.[C-]#[N+]c1ccc(N=C=S)c(F)c1Cl.[C-]#[N+]c1ccc(NC(C)=O)c(F)c1Cl
InChIInChI=1S/C9H6ClFN2O.C8H6BrClFNO.C8H2ClFN2S.C7H4ClFN2.C6H4BrClFN.C6H5ClFN.C4H6O3.CCl2S/c1-5(14)13-7-4-3-6(12-2)8(10)9(7)11;1-4(13)12-6-3-2-5(9)7(10)8(6)11;1-11-5-2-3-6(12-4-13)8(10)7(5)9;1-11-5-3-2-4(10)7(9)6(5)8;7-3-1-2-4(10)6(9)5(3)8;7-4-2-1-3-5(9)6(4)8;1-3(5)7-4(2)6;2-1(3)4/h3-4H,1H3,(H,13,14);2-3H,1H3,(H,12,13);2-3H;2-3H,10H2;1-2H,10H2;1-3H,9H2;1-2H3;
InChIKeyNEOYUDVSRYYJLA-UHFFFAOYSA-N
MW1449.41 g/mol
LogP19.29
Rot. Bonds3

About acetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride

acetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride (PubChem CID 159758623) has the molecular formula C49H33Br2Cl8F6N9O5S2 and a molecular weight of 1449.41 g/mol. Its IUPAC name is acetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride.

Molecular Properties

Compound Nameacetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride
PubChem CID159758623
Molecular FormulaC49H33Br2Cl8F6N9O5S2
Molecular Weight1449.41 g/mol
Exact Mass1442.78
IUPAC Nameacetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride
SMILESCC(=O)Nc1ccc(Br)c(Cl)c1F.CC(=O)OC(C)=O.Nc1ccc(Br)c(Cl)c1F.Nc1cccc(Cl)c1F.S=C(Cl)Cl.[C-]#[N+]c1ccc(N)c(F)c1Cl.[C-]#[N+]c1ccc(N=C=S)c(F)c1Cl.[C-]#[N+]c1ccc(NC(C)=O)c(F)c1Cl
InChIInChI=1S/C9H6ClFN2O.C8H6BrClFNO.C8H2ClFN2S.C7H4ClFN2.C6H4BrClFN.C6H5ClFN.C4H6O3.CCl2S/c1-5(14)13-7-4-3-6(12-2)8(10)9(7)11;1-4(13)12-6-3-2-5(9)7(10)8(6)11;1-11-5-2-3-6(12-4-13)8(10)7(5)9;1-11-5-3-2-4(10)7(9)6(5)8;7-3-1-2-4(10)6(9)5(3)8;7-4-2-1-3-5(9)6(4)8;1-3(5)7-4(2)6;2-1(3)4/h3-4H,1H3,(H,13,14);2-3H,1H3,(H,12,13);2-3H;2-3H,10H2;1-2H,10H2;1-3H,9H2;1-2H3;
InChIKeyNEOYUDVSRYYJLA-UHFFFAOYSA-N
XLogP19.29
TPSA205.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.41
LogP ≤ 519.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze acetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 164948872
CID 164948872
N-(2-fluoro-4-isocyano-3-methylphenyl)acetamide
CID 88856199
N-(3-amino-2-fluorophenyl)acetamide
CID 23022555
CID 159582084
CID 159582084
N-(4-bromo-2,3-dichlorophenyl)acetamide
CID 22462548
(2-amino-5-methylphenyl)-(4-bromo-3-chloro-2-fluorophenyl)methanone
CID 106764014
3-amino-N-(2,3-dichlorophenyl)-2,6-difluorobenzamide
CID 79773214
N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide
CID 163286324
(3-chloro-2-fluorophenyl)urea
CID 28969166
N-(4-bromo-2-fluoro-3-formylphenyl)acetamide
CID 88931176
N-(2-bromo-4-methylphenyl)-3-chloro-2-fluorobenzamide
CID 81004240
N-(3-chloro-2-fluorophenyl)-2-(4-methylphenoxy)acetamide
CID 31507595

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride?
The IUPAC name of acetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride (CID 159758623) is acetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride.
What is the SMILES notation for acetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride?
The canonical SMILES for acetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride is CC(=O)Nc1ccc(Br)c(Cl)c1F.CC(=O)OC(C)=O.Nc1ccc(Br)c(Cl)c1F.Nc1cccc(Cl)c1F.S=C(Cl)Cl.[C-]#[N+]c1ccc(N)c(F)c1Cl.[C-]#[N+]c1ccc(N=C=S)c(F)c1Cl.[C-]#[N+]c1ccc(NC(C)=O)c(F)c1Cl.
What is the InChIKey of acetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride?
The InChIKey is NEOYUDVSRYYJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN2O.C8H6BrClFNO.C8H2ClFN2S.C7H4ClFN2.C6H4BrClFN.C6H5ClFN.C4H6O3.CCl2S/c1-5(14)13-7-4-3-6(12-2)8(10)9(7)11;1-4(13)12-6-3-2-5(9)7(10)8(6)11;1-11-5-2-3-6(12-4-13)8(10)7(5)9;1-11-5-3-2-4(10)7(9)6(5)8;7-3-1-2-4(10)6(9)5(3)8;7-4-2-1-3-5(9)6(4)8;1-3(5)7-4(2)6;2-1(3)4/h3-4H,1H3,(H,13,14);2-3H,1H3,(H,12,13);2-3H;2-3H,10H2;1-2H,10H2;1-3H,9H2;1-2H3;.
What are the key properties of acetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride?
acetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride has a molecular weight of 1449.41 g/mol, XLogP of 19.29, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;4-bromo-3-chloro-2-fluoroaniline;N-(4-bromo-3-chloro-2-fluorophenyl)acetamide;3-chloro-2-fluoroaniline;3-chloro-2-fluoro-4-isocyanoaniline;2-chloro-3-fluoro-1-isocyano-4-isothiocyanatobenzene;N-(3-chloro-2-fluoro-4-isocyanophenyl)acetamide;thiocarbonyl dichloride is sourced from PubChem (CID 159758623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).