6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid

C23H25F3O2 — CID 141020388

IUPAC6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid
SMILESCCC1CCC2CC(c3cc(F)c4c(F)c(C(=O)O)c(F)cc4c3)CCC2C1
InChIInChI=1S/C23H25F3O2/c1-2-12-3-4-14-8-15(6-5-13(14)7-12)16-9-17-11-19(25)21(23(27)28)22(26)20(17)18(24)10-16/h9-15H,2-8H2,1H3,(H,27,28)
InChIKeySQWKNDQQEBJUQR-UHFFFAOYSA-N
MW390.45 g/mol
LogP6.67
Rot. Bonds3

About 6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid

6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid (PubChem CID 141020388) has the molecular formula C23H25F3O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid
PubChem CID141020388
Molecular FormulaC23H25F3O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid
SMILESCCC1CCC2CC(c3cc(F)c4c(F)c(C(=O)O)c(F)cc4c3)CCC2C1
InChIInChI=1S/C23H25F3O2/c1-2-12-3-4-14-8-15(6-5-13(14)7-12)16-9-17-11-19(25)21(23(27)28)22(26)20(17)18(24)10-16/h9-15H,2-8H2,1H3,(H,27,28)
InChIKeySQWKNDQQEBJUQR-UHFFFAOYSA-N
XLogP6.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid?
The IUPAC name of 6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid (CID 141020388) is 6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid is CCC1CCC2CC(c3cc(F)c4c(F)c(C(=O)O)c(F)cc4c3)CCC2C1.
What is the InChIKey of 6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid?
The InChIKey is SQWKNDQQEBJUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O2/c1-2-12-3-4-14-8-15(6-5-13(14)7-12)16-9-17-11-19(25)21(23(27)28)22(26)20(17)18(24)10-16/h9-15H,2-8H2,1H3,(H,27,28).
What are the key properties of 6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid?
6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid has a molecular weight of 390.45 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene-2-carboxylic acid is sourced from PubChem (CID 141020388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).