2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene

C19H30F4 — CID 70806817

IUPAC2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene
SMILESCCCCC1CCC(C2CC3CCC(F)C(F)C3C2(F)F)CC1
InChIInChI=1S/C19H30F4/c1-2-3-4-12-5-7-13(8-6-12)15-11-14-9-10-16(20)18(21)17(14)19(15,22)23/h12-18H,2-11H2,1H3
InChIKeyCJWNJJACWIQHML-UHFFFAOYSA-N
MW334.44 g/mol
LogP6.34
Rot. Bonds4

About 2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene

2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene (PubChem CID 70806817) has the molecular formula C19H30F4 and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene
PubChem CID70806817
Molecular FormulaC19H30F4
Molecular Weight334.44 g/mol
Exact Mass334.23
IUPAC Name2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene
SMILESCCCCC1CCC(C2CC3CCC(F)C(F)C3C2(F)F)CC1
InChIInChI=1S/C19H30F4/c1-2-3-4-12-5-7-13(8-6-12)15-11-14-9-10-16(20)18(21)17(14)19(15,22)23/h12-18H,2-11H2,1H3
InChIKeyCJWNJJACWIQHML-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene?
The IUPAC name of 2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene (CID 70806817) is 2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene.
What is the SMILES notation for 2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene?
The canonical SMILES for 2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene is CCCCC1CCC(C2CC3CCC(F)C(F)C3C2(F)F)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene?
The InChIKey is CJWNJJACWIQHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F4/c1-2-3-4-12-5-7-13(8-6-12)15-11-14-9-10-16(20)18(21)17(14)19(15,22)23/h12-18H,2-11H2,1H3.
What are the key properties of 2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene?
2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene has a molecular weight of 334.44 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-3,3,4,5-tetrafluoro-1,2,3a,4,5,6,7,7a-octahydroindene is sourced from PubChem (CID 70806817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).