3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid

C19H16BrF2N3O5S — CID 146458145

IUPAC3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid
SMILESCS(=O)(=O)O.Nc1cc(Nc2ccc(Br)cc2[N+](=O)[O-])cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C18H12BrF2N3O2.CH4O3S/c19-11-1-4-17(18(7-11)24(25)26)23-14-6-10(5-13(22)9-14)15-3-2-12(20)8-16(15)21;1-5(2,3)4/h1-9,23H,22H2;1H3,(H,2,3,4)
InChIKeyXZKOSLLFCXVPNE-UHFFFAOYSA-N
MW516.32 g/mol
LogP5.13
Rot. Bonds4

About 3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid

3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid (PubChem CID 146458145) has the molecular formula C19H16BrF2N3O5S and a molecular weight of 516.32 g/mol. Its IUPAC name is 3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid.

Molecular Properties

Compound Name3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid
PubChem CID146458145
Molecular FormulaC19H16BrF2N3O5S
Molecular Weight516.32 g/mol
Exact Mass515.00
IUPAC Name3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid
SMILESCS(=O)(=O)O.Nc1cc(Nc2ccc(Br)cc2[N+](=O)[O-])cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C18H12BrF2N3O2.CH4O3S/c19-11-1-4-17(18(7-11)24(25)26)23-14-6-10(5-13(22)9-14)15-3-2-12(20)8-16(15)21;1-5(2,3)4/h1-9,23H,22H2;1H3,(H,2,3,4)
InChIKeyXZKOSLLFCXVPNE-UHFFFAOYSA-N
XLogP5.13
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.32
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid?
The IUPAC name of 3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid (CID 146458145) is 3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid.
What is the SMILES notation for 3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid?
The canonical SMILES for 3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid is CS(=O)(=O)O.Nc1cc(Nc2ccc(Br)cc2[N+](=O)[O-])cc(-c2ccc(F)cc2F)c1.
What is the InChIKey of 3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid?
The InChIKey is XZKOSLLFCXVPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2N3O2.CH4O3S/c19-11-1-4-17(18(7-11)24(25)26)23-14-6-10(5-13(22)9-14)15-3-2-12(20)8-16(15)21;1-5(2,3)4/h1-9,23H,22H2;1H3,(H,2,3,4).
What are the key properties of 3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid?
3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid has a molecular weight of 516.32 g/mol, XLogP of 5.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid is sourced from PubChem (CID 146458145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).