4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid

C17H4F8O8 — CID 23304024

IUPAC4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid
SMILESO=C(O)c1c(F)c(F)c(C(F)(F)c2c(F)c(F)c(C(=O)O)c(C(=O)O)c2F)c(F)c1C(=O)O
InChIInChI=1S/C17H4F8O8/c18-7-1(13(26)27)3(15(30)31)9(20)11(22)5(7)17(24,25)6-8(19)2(14(28)29)4(16(32)33)10(21)12(6)23/h(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyMSUZRGKCMBYFNY-UHFFFAOYSA-N
MW488.20 g/mol
LogP3.45
Rot. Bonds6

About 4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid

4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid (PubChem CID 23304024) has the molecular formula C17H4F8O8 and a molecular weight of 488.20 g/mol. Its IUPAC name is 4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid.

Molecular Properties

Compound Name4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid
PubChem CID23304024
Molecular FormulaC17H4F8O8
Molecular Weight488.20 g/mol
Exact Mass487.98
IUPAC Name4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid
SMILESO=C(O)c1c(F)c(F)c(C(F)(F)c2c(F)c(F)c(C(=O)O)c(C(=O)O)c2F)c(F)c1C(=O)O
InChIInChI=1S/C17H4F8O8/c18-7-1(13(26)27)3(15(30)31)9(20)11(22)5(7)17(24,25)6-8(19)2(14(28)29)4(16(32)33)10(21)12(6)23/h(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyMSUZRGKCMBYFNY-UHFFFAOYSA-N
XLogP3.45
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.20
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid
CID 2776796
mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638
2,5-difluoro-3,6-bis(trifluoromethyl)terephthalic acid;3-fluoro-4,5,6-tris(trifluoromethyl)phthalic acid
CID 160782852
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid
CID 19986955
3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid
CID 19891320
2-amino-3,4,5,6-tetrafluorobenzoic acid
CID 139081576
magnesium;2,3,4,5,6-pentafluorobenzoic acid;chloride
CID 173268158
2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid
CID 2777996

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid?
The IUPAC name of 4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid (CID 23304024) is 4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid.
What is the SMILES notation for 4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid?
The canonical SMILES for 4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid is O=C(O)c1c(F)c(F)c(C(F)(F)c2c(F)c(F)c(C(=O)O)c(C(=O)O)c2F)c(F)c1C(=O)O.
What is the InChIKey of 4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid?
The InChIKey is MSUZRGKCMBYFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H4F8O8/c18-7-1(13(26)27)3(15(30)31)9(20)11(22)5(7)17(24,25)6-8(19)2(14(28)29)4(16(32)33)10(21)12(6)23/h(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid?
4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid has a molecular weight of 488.20 g/mol, XLogP of 3.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dicarboxy-2,5,6-trifluorophenyl)-difluoromethyl]-3,5,6-trifluorophthalic acid is sourced from PubChem (CID 23304024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).