acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde

C81H93Br6ClF7FeN17O16 — CID 161189073

IUPACacetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde
SMILESC.CC(=O)Cl.CC(=O)Nc1c(Br)ccc(F)c1[N+](=O)[O-].CC(=O)Nc1cc(F)ccc1Br.CC(C)(C)OC(=O)NC1CC(C2CC2)CN(c2ccc(F)c3nccnc23)C1.CC(C)(C)OC(=O)NC1CNCC(C2CC2)C1.Fc1ccc(Br)c2nccnc12.Nc1c(Br)ccc(F)c1[N+](=O)[O-].Nc1c(F)ccc(Br)c1N.Nc1cc(F)ccc1Br.O=CC=O.O=[N+]([O-])O.[Fe]
InChIInChI=1S/C21H27FN4O2.C13H24N2O2.C8H6BrFN2O3.C8H4BrFN2.C8H7BrFNO.C6H4BrFN2O2.C6H6BrFN2.C6H5BrFN.C2H3ClO.C2H2O2.CH4.Fe.HNO3/c1-21(2,3)28-20(27)25-15-10-14(13-4-5-13)11-26(12-15)17-7-6-16(22)18-19(17)24-9-8-23-18;1-13(2,3)17-12(16)15-11-6-10(7-14-8-11)9-4-5-9;1-4(13)11-7-5(9)2-3-6(10)8(7)12(14)15;9-5-1-2-6(10)8-7(5)11-3-4-12-8;1-5(12)11-8-4-6(10)2-3-7(8)9;7-3-1-2-4(8)6(5(3)9)10(11)12;7-3-1-2-4(8)6(10)5(3)9;7-5-2-1-4(8)3-6(5)9;1-2(3)4;3-1-2-4;;;2-1(3)4/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,25,27);9-11,14H,4-8H2,1-3H3,(H,15,16);2-3H,1H3,(H,11,13);1-4H;2-4H,1H3,(H,11,12);1-2H,9H2;1-2H,9-10H2;1-3H,9H2;1H3;1-2H;1H4;;(H,2,3,4)
InChIKeyORYVTTXOUAVIDC-UHFFFAOYSA-N
MW2264.45 g/mol
LogP19.77
Rot. Bonds10

About acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde

acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde (PubChem CID 161189073) has the molecular formula C81H93Br6ClF7FeN17O16 and a molecular weight of 2264.45 g/mol. Its IUPAC name is acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde.

Molecular Properties

Compound Nameacetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde
PubChem CID161189073
Molecular FormulaC81H93Br6ClF7FeN17O16
Molecular Weight2264.45 g/mol
Exact Mass2257.10
IUPAC Nameacetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde
SMILESC.CC(=O)Cl.CC(=O)Nc1c(Br)ccc(F)c1[N+](=O)[O-].CC(=O)Nc1cc(F)ccc1Br.CC(C)(C)OC(=O)NC1CC(C2CC2)CN(c2ccc(F)c3nccnc23)C1.CC(C)(C)OC(=O)NC1CNCC(C2CC2)C1.Fc1ccc(Br)c2nccnc12.Nc1c(Br)ccc(F)c1[N+](=O)[O-].Nc1c(F)ccc(Br)c1N.Nc1cc(F)ccc1Br.O=CC=O.O=[N+]([O-])O.[Fe]
InChIInChI=1S/C21H27FN4O2.C13H24N2O2.C8H6BrFN2O3.C8H4BrFN2.C8H7BrFNO.C6H4BrFN2O2.C6H6BrFN2.C6H5BrFN.C2H3ClO.C2H2O2.CH4.Fe.HNO3/c1-21(2,3)28-20(27)25-15-10-14(13-4-5-13)11-26(12-15)17-7-6-16(22)18-19(17)24-9-8-23-18;1-13(2,3)17-12(16)15-11-6-10(7-14-8-11)9-4-5-9;1-4(13)11-7-5(9)2-3-6(10)8(7)12(14)15;9-5-1-2-6(10)8-7(5)11-3-4-12-8;1-5(12)11-8-4-6(10)2-3-7(8)9;7-3-1-2-4(8)6(5(3)9)10(11)12;7-3-1-2-4(8)6(10)5(3)9;7-5-2-1-4(8)3-6(5)9;1-2(3)4;3-1-2-4;;;2-1(3)4/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,25,27);9-11,14H,4-8H2,1-3H3,(H,15,16);2-3H,1H3,(H,11,13);1-4H;2-4H,1H3,(H,11,12);1-2H,9H2;1-2H,9-10H2;1-3H,9H2;1H3;1-2H;1H4;;(H,2,3,4)
InChIKeyORYVTTXOUAVIDC-UHFFFAOYSA-N
XLogP19.77
TPSA506.63 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds10
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002264.45
LogP ≤ 519.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde?
The IUPAC name of acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde (CID 161189073) is acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde.
What is the SMILES notation for acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde?
The canonical SMILES for acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde is C.CC(=O)Cl.CC(=O)Nc1c(Br)ccc(F)c1[N+](=O)[O-].CC(=O)Nc1cc(F)ccc1Br.CC(C)(C)OC(=O)NC1CC(C2CC2)CN(c2ccc(F)c3nccnc23)C1.CC(C)(C)OC(=O)NC1CNCC(C2CC2)C1.Fc1ccc(Br)c2nccnc12.Nc1c(Br)ccc(F)c1[N+](=O)[O-].Nc1c(F)ccc(Br)c1N.Nc1cc(F)ccc1Br.O=CC=O.O=[N+]([O-])O.[Fe].
What is the InChIKey of acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde?
The InChIKey is ORYVTTXOUAVIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2.C13H24N2O2.C8H6BrFN2O3.C8H4BrFN2.C8H7BrFNO.C6H4BrFN2O2.C6H6BrFN2.C6H5BrFN.C2H3ClO.C2H2O2.CH4.Fe.HNO3/c1-21(2,3)28-20(27)25-15-10-14(13-4-5-13)11-26(12-15)17-7-6-16(22)18-19(17)24-9-8-23-18;1-13(2,3)17-12(16)15-11-6-10(7-14-8-11)9-4-5-9;1-4(13)11-7-5(9)2-3-6(10)8(7)12(14)15;9-5-1-2-6(10)8-7(5)11-3-4-12-8;1-5(12)11-8-4-6(10)2-3-7(8)9;7-3-1-2-4(8)6(5(3)9)10(11)12;7-3-1-2-4(8)6(10)5(3)9;7-5-2-1-4(8)3-6(5)9;1-2(3)4;3-1-2-4;;;2-1(3)4/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,25,27);9-11,14H,4-8H2,1-3H3,(H,15,16);2-3H,1H3,(H,11,13);1-4H;2-4H,1H3,(H,11,12);1-2H,9H2;1-2H,9-10H2;1-3H,9H2;1H3;1-2H;1H4;;(H,2,3,4).
What are the key properties of acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde?
acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde has a molecular weight of 2264.45 g/mol, XLogP of 19.77, 10 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;2-bromo-5-fluoroaniline;3-bromo-6-fluorobenzene-1,2-diamine;6-bromo-3-fluoro-2-nitroaniline;N-(6-bromo-3-fluoro-2-nitrophenyl)acetamide;N-(2-bromo-5-fluorophenyl)acetamide;5-bromo-8-fluoroquinoxaline;tert-butyl N-[5-cyclopropyl-1-(8-fluoroquinoxalin-5-yl)piperidin-3-yl]carbamate;tert-butyl N-(5-cyclopropylpiperidin-3-yl)carbamate;iron;methane;nitric acid;oxaldehyde is sourced from PubChem (CID 161189073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).