alumane;2,3,4,5,6-pentafluorobenzoic acid

C7H4AlF5O2 — CID 175014450

IUPACalumane;2,3,4,5,6-pentafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1F.[AlH3]
InChIInChI=1S/C7HF5O2.Al.3H/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;;;;/h(H,13,14);;;;
InChIKeyLBJFRPKDWSXNBX-UHFFFAOYSA-N
MW242.08 g/mol
LogP0.90
Rot. Bonds1

About alumane;2,3,4,5,6-pentafluorobenzoic acid

alumane;2,3,4,5,6-pentafluorobenzoic acid (PubChem CID 175014450) has the molecular formula C7H4AlF5O2 and a molecular weight of 242.08 g/mol. Its IUPAC name is alumane;2,3,4,5,6-pentafluorobenzoic acid.

Molecular Properties

Compound Namealumane;2,3,4,5,6-pentafluorobenzoic acid
PubChem CID175014450
Molecular FormulaC7H4AlF5O2
Molecular Weight242.08 g/mol
Exact Mass241.99
IUPAC Namealumane;2,3,4,5,6-pentafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1F.[AlH3]
InChIInChI=1S/C7HF5O2.Al.3H/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;;;;/h(H,13,14);;;;
InChIKeyLBJFRPKDWSXNBX-UHFFFAOYSA-N
XLogP0.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 50.90
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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Frequently Asked Questions

What is the IUPAC name of alumane;2,3,4,5,6-pentafluorobenzoic acid?
The IUPAC name of alumane;2,3,4,5,6-pentafluorobenzoic acid (CID 175014450) is alumane;2,3,4,5,6-pentafluorobenzoic acid.
What is the SMILES notation for alumane;2,3,4,5,6-pentafluorobenzoic acid?
The canonical SMILES for alumane;2,3,4,5,6-pentafluorobenzoic acid is O=C(O)c1c(F)c(F)c(F)c(F)c1F.[AlH3].
What is the InChIKey of alumane;2,3,4,5,6-pentafluorobenzoic acid?
The InChIKey is LBJFRPKDWSXNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF5O2.Al.3H/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;;;;/h(H,13,14);;;;.
What are the key properties of alumane;2,3,4,5,6-pentafluorobenzoic acid?
alumane;2,3,4,5,6-pentafluorobenzoic acid has a molecular weight of 242.08 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;2,3,4,5,6-pentafluorobenzoic acid is sourced from PubChem (CID 175014450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).