(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate

C24H33F7O3 — CID 59066845

IUPAC(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate
SMILESCCC(F)(C(=O)OC1(C)CC2CCC1C2)C1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C24H33F7O3/c1-4-21(25,19(32)34-20(3)10-13-5-6-16(20)7-13)18-12(2)17-9-14(18)8-15(17)11-22(33,23(26,27)28)24(29,30)31/h12-18,33H,4-11H2,1-3H3
InChIKeyMDHXRIPQYJUXCR-UHFFFAOYSA-N
MW502.51 g/mol
LogP6.38
Rot. Bonds6

About (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate

(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate (PubChem CID 59066845) has the molecular formula C24H33F7O3 and a molecular weight of 502.51 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate.

Molecular Properties

Compound Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate
PubChem CID59066845
Molecular FormulaC24H33F7O3
Molecular Weight502.51 g/mol
Exact Mass502.23
IUPAC Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate
SMILESCCC(F)(C(=O)OC1(C)CC2CCC1C2)C1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C24H33F7O3/c1-4-21(25,19(32)34-20(3)10-13-5-6-16(20)7-13)18-12(2)17-9-14(18)8-15(17)11-22(33,23(26,27)28)24(29,30)31/h12-18,33H,4-11H2,1-3H3
InChIKeyMDHXRIPQYJUXCR-UHFFFAOYSA-N
XLogP6.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate?
The IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate (CID 59066845) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate.
What is the SMILES notation for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate?
The canonical SMILES for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate is CCC(F)(C(=O)OC1(C)CC2CCC1C2)C1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate?
The InChIKey is MDHXRIPQYJUXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F7O3/c1-4-21(25,19(32)34-20(3)10-13-5-6-16(20)7-13)18-12(2)17-9-14(18)8-15(17)11-22(33,23(26,27)28)24(29,30)31/h12-18,33H,4-11H2,1-3H3.
What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate?
(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate has a molecular weight of 502.51 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate is sourced from PubChem (CID 59066845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).