2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane

C19H35FO2 — CID 22089397

IUPAC2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane
SMILESCCCC1CCC(C(OO)C2CCC(CCC)CC2F)CC1
InChIInChI=1S/C19H35FO2/c1-3-5-14-7-10-16(11-8-14)19(22-21)17-12-9-15(6-4-2)13-18(17)20/h14-19,21H,3-13H2,1-2H3
InChIKeyBLMXLRAHSCVBCN-UHFFFAOYSA-N
MW314.49 g/mol
LogP6.01
Rot. Bonds7

About 2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane

2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane (PubChem CID 22089397) has the molecular formula C19H35FO2 and a molecular weight of 314.49 g/mol. Its IUPAC name is 2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane.

Molecular Properties

Compound Name2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane
PubChem CID22089397
Molecular FormulaC19H35FO2
Molecular Weight314.49 g/mol
Exact Mass314.26
IUPAC Name2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane
SMILESCCCC1CCC(C(OO)C2CCC(CCC)CC2F)CC1
InChIInChI=1S/C19H35FO2/c1-3-5-14-7-10-16(11-8-14)19(22-21)17-12-9-15(6-4-2)13-18(17)20/h14-19,21H,3-13H2,1-2H3
InChIKeyBLMXLRAHSCVBCN-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane?
The IUPAC name of 2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane (CID 22089397) is 2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane.
What is the SMILES notation for 2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane?
The canonical SMILES for 2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane is CCCC1CCC(C(OO)C2CCC(CCC)CC2F)CC1.
What is the InChIKey of 2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane?
The InChIKey is BLMXLRAHSCVBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35FO2/c1-3-5-14-7-10-16(11-8-14)19(22-21)17-12-9-15(6-4-2)13-18(17)20/h14-19,21H,3-13H2,1-2H3.
What are the key properties of 2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane?
2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane 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 2-fluoro-1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylcyclohexane is sourced from PubChem (CID 22089397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).