1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane

C19H35FO2 — CID 22089359

IUPAC1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane
SMILESCCCCC1CCC(C(OO)C2CCC(CC)CC2)CC1F
InChIInChI=1S/C19H35FO2/c1-3-5-6-15-11-12-17(13-18(15)20)19(22-21)16-9-7-14(4-2)8-10-16/h14-19,21H,3-13H2,1-2H3
InChIKeyUJVUQNOUOQUDRW-UHFFFAOYSA-N
MW314.49 g/mol
LogP6.01
Rot. Bonds7

About 1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane

1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane (PubChem CID 22089359) has the molecular formula C19H35FO2 and a molecular weight of 314.49 g/mol. Its IUPAC name is 1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane.

Molecular Properties

Compound Name1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane
PubChem CID22089359
Molecular FormulaC19H35FO2
Molecular Weight314.49 g/mol
Exact Mass314.26
IUPAC Name1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane
SMILESCCCCC1CCC(C(OO)C2CCC(CC)CC2)CC1F
InChIInChI=1S/C19H35FO2/c1-3-5-6-15-11-12-17(13-18(15)20)19(22-21)16-9-7-14(4-2)8-10-16/h14-19,21H,3-13H2,1-2H3
InChIKeyUJVUQNOUOQUDRW-UHFFFAOYSA-N
XLogP6.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane?
The IUPAC name of 1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane (CID 22089359) is 1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane.
What is the SMILES notation for 1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane?
The canonical SMILES for 1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane is CCCCC1CCC(C(OO)C2CCC(CC)CC2)CC1F.
What is the InChIKey of 1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane?
The InChIKey is UJVUQNOUOQUDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35FO2/c1-3-5-6-15-11-12-17(13-18(15)20)19(22-21)16-9-7-14(4-2)8-10-16/h14-19,21H,3-13H2,1-2H3.
What are the key properties of 1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane?
1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane has a molecular weight of 314.49 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(4-ethylcyclohexyl)-hydroperoxymethyl]-2-fluorocyclohexane is sourced from PubChem (CID 22089359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).