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

C20H29F9 — CID 14273943

IUPAC1-butyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H29F9/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(21,22)18(23,24)19(25,26)20(27,28)29/h13-16H,2-12H2,1H3
InChIKeyRJMMPZDRCIRQMG-UHFFFAOYSA-N
MW440.43 g/mol
LogP8.26
Rot. Bonds7

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

1-butyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane (PubChem CID 14273943) has the molecular formula C20H29F9 and a molecular weight of 440.43 g/mol. Its IUPAC name is 1-butyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-butyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane
PubChem CID14273943
Molecular FormulaC20H29F9
Molecular Weight440.43 g/mol
Exact Mass440.21
IUPAC Name1-butyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H29F9/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(21,22)18(23,24)19(25,26)20(27,28)29/h13-16H,2-12H2,1H3
InChIKeyRJMMPZDRCIRQMG-UHFFFAOYSA-N
XLogP8.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 58.26
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-butyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-butyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane (CID 14273943) is 1-butyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-butyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-butyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane is CCCCC1CCC(C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-butyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane?
The InChIKey is RJMMPZDRCIRQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F9/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(21,22)18(23,24)19(25,26)20(27,28)29/h13-16H,2-12H2,1H3.
What are the key properties of 1-butyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane?
1-butyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane has a molecular weight of 440.43 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 14273943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).