5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane

C20H32F4 — CID 88960394

IUPAC5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane
SMILESCCC1CCC(C2CCC(C3CC(F)C(F)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C20H32F4/c1-2-12-3-5-13(6-4-12)14-7-8-16(17(21)9-14)15-10-18(22)20(24)19(23)11-15/h12-20H,2-11H2,1H3
InChIKeyOMBRUVXIEFXBSX-UHFFFAOYSA-N
MW348.47 g/mol
LogP6.38
Rot. Bonds3

About 5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane

5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane (PubChem CID 88960394) has the molecular formula C20H32F4 and a molecular weight of 348.47 g/mol. Its IUPAC name is 5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane.

Molecular Properties

Compound Name5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane
PubChem CID88960394
Molecular FormulaC20H32F4
Molecular Weight348.47 g/mol
Exact Mass348.24
IUPAC Name5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane
SMILESCCC1CCC(C2CCC(C3CC(F)C(F)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C20H32F4/c1-2-12-3-5-13(6-4-12)14-7-8-16(17(21)9-14)15-10-18(22)20(24)19(23)11-15/h12-20H,2-11H2,1H3
InChIKeyOMBRUVXIEFXBSX-UHFFFAOYSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane?
The IUPAC name of 5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane (CID 88960394) is 5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane.
What is the SMILES notation for 5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane?
The canonical SMILES for 5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane is CCC1CCC(C2CCC(C3CC(F)C(F)C(F)C3)C(F)C2)CC1.
What is the InChIKey of 5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane?
The InChIKey is OMBRUVXIEFXBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F4/c1-2-12-3-5-13(6-4-12)14-7-8-16(17(21)9-14)15-10-18(22)20(24)19(23)11-15/h12-20H,2-11H2,1H3.
What are the key properties of 5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane?
5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane has a molecular weight of 348.47 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane is sourced from PubChem (CID 88960394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).