6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane

C20H24F2 — CID 162525982

IUPAC6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane
SMILESCCC1(CC(F)F)C2CC3(C)CC4(c5ccccc5)CC1C234
InChIInChI=1S/C20H24F2/c1-3-18(11-16(21)22)14-9-17(2)12-19(10-15(18)20(14,17)19)13-7-5-4-6-8-13/h4-8,14-16H,3,9-12H2,1-2H3
InChIKeyRUEPWLMOCJTQSA-UHFFFAOYSA-N
MW302.41 g/mol
LogP5.43
Rot. Bonds4

About 6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane

6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane (PubChem CID 162525982) has the molecular formula C20H24F2 and a molecular weight of 302.41 g/mol. Its IUPAC name is 6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane.

Molecular Properties

Compound Name6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane
PubChem CID162525982
Molecular FormulaC20H24F2
Molecular Weight302.41 g/mol
Exact Mass302.18
IUPAC Name6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane
SMILESCCC1(CC(F)F)C2CC3(C)CC4(c5ccccc5)CC1C234
InChIInChI=1S/C20H24F2/c1-3-18(11-16(21)22)14-9-17(2)12-19(10-15(18)20(14,17)19)13-7-5-4-6-8-13/h4-8,14-16H,3,9-12H2,1-2H3
InChIKeyRUEPWLMOCJTQSA-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.41
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane?
The IUPAC name of 6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane (CID 162525982) is 6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane.
What is the SMILES notation for 6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane?
The canonical SMILES for 6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane is CCC1(CC(F)F)C2CC3(C)CC4(c5ccccc5)CC1C234.
What is the InChIKey of 6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane?
The InChIKey is RUEPWLMOCJTQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2/c1-3-18(11-16(21)22)14-9-17(2)12-19(10-15(18)20(14,17)19)13-7-5-4-6-8-13/h4-8,14-16H,3,9-12H2,1-2H3.
What are the key properties of 6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane?
6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane has a molecular weight of 302.41 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane is sourced from PubChem (CID 162525982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).