1-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane

C18H29F5O — CID 22506272

IUPAC1-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCC1CCC(C2CCC(COC(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H29F5O/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(7-11-16)12-24-18(22,23)17(19,20)21/h13-16H,2-12H2,1H3
InChIKeyIXHPSUPOPSCVEP-UHFFFAOYSA-N
MW356.42 g/mol
LogP6.57
Rot. Bonds6

About 1-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane

1-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 22506272) has the molecular formula C18H29F5O and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane
PubChem CID22506272
Molecular FormulaC18H29F5O
Molecular Weight356.42 g/mol
Exact Mass356.21
IUPAC Name1-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCC1CCC(C2CCC(COC(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H29F5O/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(7-11-16)12-24-18(22,23)17(19,20)21/h13-16H,2-12H2,1H3
InChIKeyIXHPSUPOPSCVEP-UHFFFAOYSA-N
XLogP6.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of 1-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane (CID 22506272) is 1-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane is CCCC1CCC(C2CCC(COC(F)(F)C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane?
The InChIKey is IXHPSUPOPSCVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F5O/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(7-11-16)12-24-18(22,23)17(19,20)21/h13-16H,2-12H2,1H3.
What are the key properties of 1-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane?
1-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 356.42 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,2-pentafluoroethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 22506272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).