2,3,4,5,6-pentafluoro(13C)benzoic acid

C7HF5O2 — CID 171380486

IUPAC2,3,4,5,6-pentafluoro(13C)benzoic acid
SMILESO=[13C](O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)/i7+1
InChIKeyYZERDTREOUSUHF-CDYZYAPPSA-N
MW213.07 g/mol
LogP2.08
Rot. Bonds1

About 2,3,4,5,6-pentafluoro(13C)benzoic acid

2,3,4,5,6-pentafluoro(13C)benzoic acid (PubChem CID 171380486) has the molecular formula C7HF5O2 and a molecular weight of 213.07 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro(13C)benzoic acid.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro(13C)benzoic acid
PubChem CID171380486
Molecular FormulaC7HF5O2
Molecular Weight213.07 g/mol
Exact Mass212.99
IUPAC Name2,3,4,5,6-pentafluoro(13C)benzoic acid
SMILESO=[13C](O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)/i7+1
InChIKeyYZERDTREOUSUHF-CDYZYAPPSA-N
XLogP2.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
magnesium;2,3,4,5,6-pentafluorobenzoic acid;chloride
CID 173268158
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638
1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid
CID 139985877
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
2-chloro-3,5,6-trifluoroterephthalic acid
CID 87123234
2,6-difluoro-3,4,5-trihydroxybenzoic acid
CID 45092987
2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid
CID 2776796
2,4,5-trifluoro-6-sulfanylbenzene-1,3-dicarboxylic acid
CID 14204942

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro(13C)benzoic acid?
The IUPAC name of 2,3,4,5,6-pentafluoro(13C)benzoic acid (CID 171380486) is 2,3,4,5,6-pentafluoro(13C)benzoic acid.
What is the SMILES notation for 2,3,4,5,6-pentafluoro(13C)benzoic acid?
The canonical SMILES for 2,3,4,5,6-pentafluoro(13C)benzoic acid is O=[13C](O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro(13C)benzoic acid?
The InChIKey is YZERDTREOUSUHF-CDYZYAPPSA-N. The full InChI is InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)/i7+1.
What are the key properties of 2,3,4,5,6-pentafluoro(13C)benzoic acid?
2,3,4,5,6-pentafluoro(13C)benzoic acid has a molecular weight of 213.07 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro(13C)benzoic acid is sourced from PubChem (CID 171380486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).