7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid

C22H24F2O2 — CID 141020375

IUPAC7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
SMILESCC1CCC2CC(c3cc4ccc(C(=O)O)cc4c(F)c3F)CCC2C1
InChIInChI=1S/C22H24F2O2/c1-12-2-3-14-9-15(5-4-13(14)8-12)18-10-16-6-7-17(22(25)26)11-19(16)21(24)20(18)23/h6-7,10-15H,2-5,8-9H2,1H3,(H,25,26)
InChIKeySTFXSUYIAQGKGR-UHFFFAOYSA-N
MW358.43 g/mol
LogP6.14
Rot. Bonds2

About 7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid

7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid (PubChem CID 141020375) has the molecular formula C22H24F2O2 and a molecular weight of 358.43 g/mol. Its IUPAC name is 7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
PubChem CID141020375
Molecular FormulaC22H24F2O2
Molecular Weight358.43 g/mol
Exact Mass358.17
IUPAC Name7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid
SMILESCC1CCC2CC(c3cc4ccc(C(=O)O)cc4c(F)c3F)CCC2C1
InChIInChI=1S/C22H24F2O2/c1-12-2-3-14-9-15(5-4-13(14)8-12)18-10-16-6-7-17(22(25)26)11-19(16)21(24)20(18)23/h6-7,10-15H,2-5,8-9H2,1H3,(H,25,26)
InChIKeySTFXSUYIAQGKGR-UHFFFAOYSA-N
XLogP6.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid?
The IUPAC name of 7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid (CID 141020375) is 7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid?
The canonical SMILES for 7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid is CC1CCC2CC(c3cc4ccc(C(=O)O)cc4c(F)c3F)CCC2C1.
What is the InChIKey of 7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid?
The InChIKey is STFXSUYIAQGKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O2/c1-12-2-3-14-9-15(5-4-13(14)8-12)18-10-16-6-7-17(22(25)26)11-19(16)21(24)20(18)23/h6-7,10-15H,2-5,8-9H2,1H3,(H,25,26).
What are the key properties of 7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid?
7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid has a molecular weight of 358.43 g/mol, XLogP of 6.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 141020375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).