4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid

C21H27F3O2 — CID 162545241

IUPAC4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid
SMILESCC(C)c1cc2c(cc1C(=O)O)C1(C)CCCC(C)(C(F)(F)F)C1CC2
InChIInChI=1S/C21H27F3O2/c1-12(2)14-10-13-6-7-17-19(3,16(13)11-15(14)18(25)26)8-5-9-20(17,4)21(22,23)24/h10-12,17H,5-9H2,1-4H3,(H,25,26)
InChIKeyZSQFBFVHWIOBAX-UHFFFAOYSA-N
MW368.44 g/mol
LogP6.08
Rot. Bonds2

About 4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid

4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid (PubChem CID 162545241) has the molecular formula C21H27F3O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid
PubChem CID162545241
Molecular FormulaC21H27F3O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid
SMILESCC(C)c1cc2c(cc1C(=O)O)C1(C)CCCC(C)(C(F)(F)F)C1CC2
InChIInChI=1S/C21H27F3O2/c1-12(2)14-10-13-6-7-17-19(3,16(13)11-15(14)18(25)26)8-5-9-20(17,4)21(22,23)24/h10-12,17H,5-9H2,1-4H3,(H,25,26)
InChIKeyZSQFBFVHWIOBAX-UHFFFAOYSA-N
XLogP6.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid?
The IUPAC name of 4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid (CID 162545241) is 4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid.
What is the SMILES notation for 4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid?
The canonical SMILES for 4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid is CC(C)c1cc2c(cc1C(=O)O)C1(C)CCCC(C)(C(F)(F)F)C1CC2.
What is the InChIKey of 4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid?
The InChIKey is ZSQFBFVHWIOBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O2/c1-12(2)14-10-13-6-7-17-19(3,16(13)11-15(14)18(25)26)8-5-9-20(17,4)21(22,23)24/h10-12,17H,5-9H2,1-4H3,(H,25,26).
What are the key properties of 4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid?
4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid has a molecular weight of 368.44 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid is sourced from PubChem (CID 162545241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).