3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid

C11H3F5O2 — CID 100982612

IUPAC3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2c(F)c(F)cc(F)c2c(F)c1F
InChIInChI=1S/C11H3F5O2/c12-5-2-6(13)8(14)3-1-4(11(17)18)9(15)10(16)7(3)5/h1-2H,(H,17,18)
InChIKeyKHQGJMYCLBEGPT-UHFFFAOYSA-N
MW262.13 g/mol
LogP3.23
Rot. Bonds1

About 3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid

3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid (PubChem CID 100982612) has the molecular formula C11H3F5O2 and a molecular weight of 262.13 g/mol. Its IUPAC name is 3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid
PubChem CID100982612
Molecular FormulaC11H3F5O2
Molecular Weight262.13 g/mol
Exact Mass262.01
IUPAC Name3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2c(F)c(F)cc(F)c2c(F)c1F
InChIInChI=1S/C11H3F5O2/c12-5-2-6(13)8(14)3-1-4(11(17)18)9(15)10(16)7(3)5/h1-2H,(H,17,18)
InChIKeyKHQGJMYCLBEGPT-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 175062708
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2,3-difluoro-5-hydroxybenzoic acid
CID 26596765
3-bromo-2,4,5-trifluorobenzoic acid
CID 2783246
2,3-difluoro-4-hydroxy-5-methylbenzoic acid
CID 141463270
2,3-difluoro-5-(methylsulfamoyl)benzoic acid
CID 68839247
5-amino-2-fluoro-3,4-dimethoxybenzoic acid
CID 84680796
3-chloro-2,5-difluoro-4-methylbenzoic acid
CID 170274339
5,6,8-trifluoroquinoline-4-carboxylic acid
CID 102941779
2,3-difluoro-5-(1-hydroxypropan-2-yl)benzoic acid
CID 117307716
2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid
CID 169438379

Frequently Asked Questions

What is the IUPAC name of 3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid?
The IUPAC name of 3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid (CID 100982612) is 3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid.
What is the SMILES notation for 3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid?
The canonical SMILES for 3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid is O=C(O)c1cc2c(F)c(F)cc(F)c2c(F)c1F.
What is the InChIKey of 3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid?
The InChIKey is KHQGJMYCLBEGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F5O2/c12-5-2-6(13)8(14)3-1-4(11(17)18)9(15)10(16)7(3)5/h1-2H,(H,17,18).
What are the key properties of 3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid?
3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid has a molecular weight of 262.13 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid is sourced from PubChem (CID 100982612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).