4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride

C19H13F6N2O8- — CID 159602146

IUPAC4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride
SMILESNC(F)(N(F)F)C(c1ccc(C(=O)O)c(C(=O)O)c1)(c1ccc(C(=O)O)c(C(=O)O)c1)C(F)(F)F.[H-]
InChIInChI=1S/C19H12F6N2O8.H/c20-18(21,22)17(19(23,26)27(24)25,7-1-3-9(13(28)29)11(5-7)15(32)33)8-2-4-10(14(30)31)12(6-8)16(34)35;/h1-6H,26H2,(H,28,29)(H,30,31)(H,32,33)(H,34,35);/q;-1
InChIKeyMLPOYAYREJXGKI-UHFFFAOYSA-N
MW511.31 g/mol
LogP3.09
Rot. Bonds8

About 4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride

4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride (PubChem CID 159602146) has the molecular formula C19H13F6N2O8- and a molecular weight of 511.31 g/mol. Its IUPAC name is 4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride.

Molecular Properties

Compound Name4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride
PubChem CID159602146
Molecular FormulaC19H13F6N2O8-
Molecular Weight511.31 g/mol
Exact Mass511.06
IUPAC Name4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride
SMILESNC(F)(N(F)F)C(c1ccc(C(=O)O)c(C(=O)O)c1)(c1ccc(C(=O)O)c(C(=O)O)c1)C(F)(F)F.[H-]
InChIInChI=1S/C19H12F6N2O8.H/c20-18(21,22)17(19(23,26)27(24)25,7-1-3-9(13(28)29)11(5-7)15(32)33)8-2-4-10(14(30)31)12(6-8)16(34)35;/h1-6H,26H2,(H,28,29)(H,30,31)(H,32,33)(H,34,35);/q;-1
InChIKeyMLPOYAYREJXGKI-UHFFFAOYSA-N
XLogP3.09
TPSA178.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.31
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid
CID 118000585
4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 22908511
4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid
CID 23501976
4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid
CID 141070674
bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid
CID 159105724
2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 167162361
5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide
CID 171061656
4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid
CID 22156069
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid
CID 170081650
[1-(3,4-dicarboxyanilino)-1,2,2,3,3,3-hexafluoropropyl]azanium;hydride
CID 162621745

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride?
The IUPAC name of 4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride (CID 159602146) is 4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride.
What is the SMILES notation for 4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride?
The canonical SMILES for 4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride is NC(F)(N(F)F)C(c1ccc(C(=O)O)c(C(=O)O)c1)(c1ccc(C(=O)O)c(C(=O)O)c1)C(F)(F)F.[H-].
What is the InChIKey of 4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride?
The InChIKey is MLPOYAYREJXGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N2O8.H/c20-18(21,22)17(19(23,26)27(24)25,7-1-3-9(13(28)29)11(5-7)15(32)33)8-2-4-10(14(30)31)12(6-8)16(34)35;/h1-6H,26H2,(H,28,29)(H,30,31)(H,32,33)(H,34,35);/q;-1.
What are the key properties of 4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride?
4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride has a molecular weight of 511.31 g/mol, XLogP of 3.09, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride is sourced from PubChem (CID 159602146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).