1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane

C18H25F9 — CID 14273941

IUPAC1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane
SMILESCCC1CCC(C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H25F9/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(19,20)16(21,22)17(23,24)18(25,26)27/h11-14H,2-10H2,1H3
InChIKeyYHNFJHSLDLBFQS-UHFFFAOYSA-N
MW412.38 g/mol
LogP7.48
Rot. Bonds5

About 1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane

1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane (PubChem CID 14273941) has the molecular formula C18H25F9 and a molecular weight of 412.38 g/mol. Its IUPAC name is 1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane
PubChem CID14273941
Molecular FormulaC18H25F9
Molecular Weight412.38 g/mol
Exact Mass412.18
IUPAC Name1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane
SMILESCCC1CCC(C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H25F9/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(19,20)16(21,22)17(23,24)18(25,26)27/h11-14H,2-10H2,1H3
InChIKeyYHNFJHSLDLBFQS-UHFFFAOYSA-N
XLogP7.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane (CID 14273941) is 1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane is CCC1CCC(C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane?
The InChIKey is YHNFJHSLDLBFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F9/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(19,20)16(21,22)17(23,24)18(25,26)27/h11-14H,2-10H2,1H3.
What are the key properties of 1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane?
1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane has a molecular weight of 412.38 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 14273941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).