2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane

C21H36F2 — CID 170413071

IUPAC2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane
SMILESCC(C)C1CC2(C1)CC(C)(CCC(C)C1CCC(F)(F)CC1)C2
InChIInChI=1S/C21H36F2/c1-15(2)18-11-20(12-18)13-19(4,14-20)8-5-16(3)17-6-9-21(22,23)10-7-17/h15-18H,5-14H2,1-4H3
InChIKeyCGVOTQVTOKRGMX-UHFFFAOYSA-N
MW326.52 g/mol
LogP7.08
Rot. Bonds5

About 2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane

2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane (PubChem CID 170413071) has the molecular formula C21H36F2 and a molecular weight of 326.52 g/mol. Its IUPAC name is 2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane.

Molecular Properties

Compound Name2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane
PubChem CID170413071
Molecular FormulaC21H36F2
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane
SMILESCC(C)C1CC2(C1)CC(C)(CCC(C)C1CCC(F)(F)CC1)C2
InChIInChI=1S/C21H36F2/c1-15(2)18-11-20(12-18)13-19(4,14-20)8-5-16(3)17-6-9-21(22,23)10-7-17/h15-18H,5-14H2,1-4H3
InChIKeyCGVOTQVTOKRGMX-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane?
The IUPAC name of 2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane (CID 170413071) is 2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane.
What is the SMILES notation for 2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane?
The canonical SMILES for 2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane is CC(C)C1CC2(C1)CC(C)(CCC(C)C1CCC(F)(F)CC1)C2.
What is the InChIKey of 2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane?
The InChIKey is CGVOTQVTOKRGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2/c1-15(2)18-11-20(12-18)13-19(4,14-20)8-5-16(3)17-6-9-21(22,23)10-7-17/h15-18H,5-14H2,1-4H3.
What are the key properties of 2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane?
2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane has a molecular weight of 326.52 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-difluorocyclohexyl)butyl]-2-methyl-6-propan-2-ylspiro[3.3]heptane is sourced from PubChem (CID 170413071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).