2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid

C56H52F6N8O14 — CID 161341723

IUPAC2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid
SMILESCC(C)(c1ccc(N)c(C(=O)O)c1)c1ccc(N)c(C(=O)O)c1.Nc1cc(N)cc(C(=O)O)c1.Nc1ccc(C(c2ccc(N)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.Nc1ccc(Cc2ccc(N)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C17H12F6N2O4.C17H18N2O4.C15H14N2O4.C7H8N2O2/c18-16(19,20)15(17(21,22)23,7-1-3-11(24)9(5-7)13(26)27)8-2-4-12(25)10(6-8)14(28)29;1-17(2,9-3-5-13(18)11(7-9)15(20)21)10-4-6-14(19)12(8-10)16(22)23;16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21;8-5-1-4(7(10)11)2-6(9)3-5/h1-6H,24-25H2,(H,26,27)(H,28,29);3-8H,18-19H2,1-2H3,(H,20,21)(H,22,23);1-4,6-7H,5,16-17H2,(H,18,19)(H,20,21);1-3H,8-9H2,(H,10,11)
InChIKeyVMTFLTOKWCATJM-UHFFFAOYSA-N
MW1175.06 g/mol
LogP8.62
Rot. Bonds13

About 2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid

2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid (PubChem CID 161341723) has the molecular formula C56H52F6N8O14 and a molecular weight of 1175.06 g/mol. Its IUPAC name is 2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid
PubChem CID161341723
Molecular FormulaC56H52F6N8O14
Molecular Weight1175.06 g/mol
Exact Mass1174.35
IUPAC Name2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid
SMILESCC(C)(c1ccc(N)c(C(=O)O)c1)c1ccc(N)c(C(=O)O)c1.Nc1cc(N)cc(C(=O)O)c1.Nc1ccc(C(c2ccc(N)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.Nc1ccc(Cc2ccc(N)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C17H12F6N2O4.C17H18N2O4.C15H14N2O4.C7H8N2O2/c18-16(19,20)15(17(21,22)23,7-1-3-11(24)9(5-7)13(26)27)8-2-4-12(25)10(6-8)14(28)29;1-17(2,9-3-5-13(18)11(7-9)15(20)21)10-4-6-14(19)12(8-10)16(22)23;16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21;8-5-1-4(7(10)11)2-6(9)3-5/h1-6H,24-25H2,(H,26,27)(H,28,29);3-8H,18-19H2,1-2H3,(H,20,21)(H,22,23);1-4,6-7H,5,16-17H2,(H,18,19)(H,20,21);1-3H,8-9H2,(H,10,11)
InChIKeyVMTFLTOKWCATJM-UHFFFAOYSA-N
XLogP8.62
TPSA469.26 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001175.06
LogP ≤ 58.62
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid with MolForge

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Related Compounds

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5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid
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4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
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1-[2-amino-5-(2,2,2-trifluoroethyl)phenyl]ethanone
CID 137434412
3,5-diaminobenzoic acid;hydrochloride
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2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid
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CID 160850073
3-amino-5-(trifluoromethyl)benzoic acid;ethane
CID 144657223
bis(3-methylphenyl)methanone;bis(4-methylphenyl)methanone;1-[difluoro-(3-methylphenyl)methyl]-3-methylbenzene;1-[difluoro-(3-methylphenyl)methyl]-4-methylbenzene;1-[difluoro-(4-methylphenyl)methyl]-4-methylbenzene;1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-4-methylbenzene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-3-[(3-methylphenyl)methyl]benzene;1-methyl-3-[2-(3-methylphenyl)propan-2-yl]benzene;1-methyl-3-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;(3-methylphenyl)-(4-methylphenyl)methanone
CID 160711878

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid?
The IUPAC name of 2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid (CID 161341723) is 2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid.
What is the SMILES notation for 2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid?
The canonical SMILES for 2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid is CC(C)(c1ccc(N)c(C(=O)O)c1)c1ccc(N)c(C(=O)O)c1.Nc1cc(N)cc(C(=O)O)c1.Nc1ccc(C(c2ccc(N)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.Nc1ccc(Cc2ccc(N)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid?
The InChIKey is VMTFLTOKWCATJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2O4.C17H18N2O4.C15H14N2O4.C7H8N2O2/c18-16(19,20)15(17(21,22)23,7-1-3-11(24)9(5-7)13(26)27)8-2-4-12(25)10(6-8)14(28)29;1-17(2,9-3-5-13(18)11(7-9)15(20)21)10-4-6-14(19)12(8-10)16(22)23;16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21;8-5-1-4(7(10)11)2-6(9)3-5/h1-6H,24-25H2,(H,26,27)(H,28,29);3-8H,18-19H2,1-2H3,(H,20,21)(H,22,23);1-4,6-7H,5,16-17H2,(H,18,19)(H,20,21);1-3H,8-9H2,(H,10,11).
What are the key properties of 2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid?
2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid has a molecular weight of 1175.06 g/mol, XLogP of 8.62, 13 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(4-amino-3-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;2-amino-5-[(4-amino-3-carboxyphenyl)methyl]benzoic acid;2-amino-5-[2-(4-amino-3-carboxyphenyl)propan-2-yl]benzoic acid;3,5-diaminobenzoic acid is sourced from PubChem (CID 161341723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).