2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid

C13H14F4O4 — CID 58130207

IUPAC2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid
SMILESO=C(O)C12CC3CCC(CC(C(=O)O)(C1)C3(F)F)C2(F)F
InChIInChI=1S/C13H14F4O4/c14-12(15)6-1-2-7-4-11(12,9(20)21)5-10(3-6,8(18)19)13(7,16)17/h6-7H,1-5H2,(H,18,19)(H,20,21)
InChIKeyLXCJTXWLXKIXIL-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.62
Rot. Bonds2

About 2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid

2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid (PubChem CID 58130207) has the molecular formula C13H14F4O4 and a molecular weight of 310.24 g/mol. Its IUPAC name is 2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid.

Molecular Properties

Compound Name2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid
PubChem CID58130207
Molecular FormulaC13H14F4O4
Molecular Weight310.24 g/mol
Exact Mass310.08
IUPAC Name2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid
SMILESO=C(O)C12CC3CCC(CC(C(=O)O)(C1)C3(F)F)C2(F)F
InChIInChI=1S/C13H14F4O4/c14-12(15)6-1-2-7-4-11(12,9(20)21)5-10(3-6,8(18)19)13(7,16)17/h6-7H,1-5H2,(H,18,19)(H,20,21)
InChIKeyLXCJTXWLXKIXIL-UHFFFAOYSA-N
XLogP2.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-acetyl-10,10-difluoro-8-azabicyclo[4.3.1]decane-1-carboxylic acid
CID 167729399
[8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate
CID 167886348
1-amino-3,3-difluoro-2-methylcyclobutane-1-carboxylic acid
CID 175481331
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
7-methylbicyclo[2.2.1]heptane-7-carboxylic acid
CID 58749444
(1S,2R,4S)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
CID 98050178
2,2-difluoro-3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 175668470
(2R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 164889497
trans-(1R,2R)-2-fluoro-1-methylcyclopropane-1-carboxylic acid
CID 92980128
2-oxabicyclo[3.1.0]hexane-1-carboxylic acid
CID 21401806
2-chlorobicyclo[2.2.2]octane-2-carboxylic acid
CID 165475215
bicyclo[3.1.0]hexane-1,2-dicarboxylic acid
CID 123996002

Frequently Asked Questions

What is the IUPAC name of 2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid?
The IUPAC name of 2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid (CID 58130207) is 2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid.
What is the SMILES notation for 2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid?
The canonical SMILES for 2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid is O=C(O)C12CC3CCC(CC(C(=O)O)(C1)C3(F)F)C2(F)F.
What is the InChIKey of 2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid?
The InChIKey is LXCJTXWLXKIXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O4/c14-12(15)6-1-2-7-4-11(12,9(20)21)5-10(3-6,8(18)19)13(7,16)17/h6-7H,1-5H2,(H,18,19)(H,20,21).
What are the key properties of 2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid?
2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid has a molecular weight of 310.24 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetrafluorotricyclo[4.3.1.13,8]undecane-1,8-dicarboxylic acid is sourced from PubChem (CID 58130207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).