1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane

C21H31F9 — CID 14273944

IUPAC1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C21H31F9/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(22,23)19(24,25)20(26,27)21(28,29)30/h14-17H,2-13H2,1H3
InChIKeyPXOHSCJSAHHEDX-UHFFFAOYSA-N
MW454.46 g/mol
LogP8.65
Rot. Bonds8

About 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane

1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 14273944) has the molecular formula C21H31F9 and a molecular weight of 454.46 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID14273944
Molecular FormulaC21H31F9
Molecular Weight454.46 g/mol
Exact Mass454.23
IUPAC Name1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C21H31F9/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(22,23)19(24,25)20(26,27)21(28,29)30/h14-17H,2-13H2,1H3
InChIKeyPXOHSCJSAHHEDX-UHFFFAOYSA-N
XLogP8.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane (CID 14273944) is 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane is CCCCCC1CCC(C2CCC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is PXOHSCJSAHHEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F9/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(22,23)19(24,25)20(26,27)21(28,29)30/h14-17H,2-13H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane?
1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 454.46 g/mol, XLogP of 8.65, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 14273944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).