4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol

C12H22F2O4 — CID 166846996

IUPAC4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol
SMILESOCCCCOC1CC(F)(F)C1OCCCCO
InChIInChI=1S/C12H22F2O4/c13-12(14)9-10(17-7-3-1-5-15)11(12)18-8-4-2-6-16/h10-11,15-16H,1-9H2
InChIKeyBRDJQRNIKNBVGD-UHFFFAOYSA-N
MW268.30 g/mol
LogP1.34
Rot. Bonds10

About 4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol

4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol (PubChem CID 166846996) has the molecular formula C12H22F2O4 and a molecular weight of 268.30 g/mol. Its IUPAC name is 4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol.

Molecular Properties

Compound Name4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol
PubChem CID166846996
Molecular FormulaC12H22F2O4
Molecular Weight268.30 g/mol
Exact Mass268.15
IUPAC Name4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol
SMILESOCCCCOC1CC(F)(F)C1OCCCCO
InChIInChI=1S/C12H22F2O4/c13-12(14)9-10(17-7-3-1-5-15)11(12)18-8-4-2-6-16/h10-11,15-16H,1-9H2
InChIKeyBRDJQRNIKNBVGD-UHFFFAOYSA-N
XLogP1.34
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol?
The IUPAC name of 4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol (CID 166846996) is 4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol.
What is the SMILES notation for 4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol?
The canonical SMILES for 4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol is OCCCCOC1CC(F)(F)C1OCCCCO.
What is the InChIKey of 4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol?
The InChIKey is BRDJQRNIKNBVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O4/c13-12(14)9-10(17-7-3-1-5-15)11(12)18-8-4-2-6-16/h10-11,15-16H,1-9H2.
What are the key properties of 4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol?
4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol has a molecular weight of 268.30 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-difluoro-2-(4-hydroxybutoxy)cyclobutyl]oxybutan-1-ol is sourced from PubChem (CID 166846996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).