2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid

C15H4F6O2 — CID 175731476

IUPAC2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid
SMILESO=C(O)c1c(F)c(F)c(F)c2c(F)c3c(F)c(F)ccc3cc12
InChIInChI=1S/C15H4F6O2/c16-6-2-1-4-3-5-8(11(18)7(4)10(6)17)12(19)14(21)13(20)9(5)15(22)23/h1-3H,(H,22,23)
InChIKeyMIXANHBUVRCVKY-UHFFFAOYSA-N
MW330.18 g/mol
LogP4.53
Rot. Bonds1

About 2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid

2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid (PubChem CID 175731476) has the molecular formula C15H4F6O2 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid.

Molecular Properties

Compound Name2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid
PubChem CID175731476
Molecular FormulaC15H4F6O2
Molecular Weight330.18 g/mol
Exact Mass330.01
IUPAC Name2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid
SMILESO=C(O)c1c(F)c(F)c(F)c2c(F)c3c(F)c(F)ccc3cc12
InChIInChI=1S/C15H4F6O2/c16-6-2-1-4-3-5-8(11(18)7(4)10(6)17)12(19)14(21)13(20)9(5)15(22)23/h1-3H,(H,22,23)
InChIKeyMIXANHBUVRCVKY-UHFFFAOYSA-N
XLogP4.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid?
The IUPAC name of 2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid (CID 175731476) is 2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid.
What is the SMILES notation for 2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid?
The canonical SMILES for 2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid is O=C(O)c1c(F)c(F)c(F)c2c(F)c3c(F)c(F)ccc3cc12.
What is the InChIKey of 2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid?
The InChIKey is MIXANHBUVRCVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4F6O2/c16-6-2-1-4-3-5-8(11(18)7(4)10(6)17)12(19)14(21)13(20)9(5)15(22)23/h1-3H,(H,22,23).
What are the key properties of 2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid?
2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid has a molecular weight of 330.18 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,10-hexafluoroanthracene-1-carboxylic acid is sourced from PubChem (CID 175731476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).