4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol

C12H19F5O4 — CID 159338404

IUPAC4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol
SMILESOCCC(F)(F)COC1CCC1(F)OCC(F)(F)CCO
InChIInChI=1S/C12H19F5O4/c13-10(14,3-5-18)7-20-9-1-2-12(9,17)21-8-11(15,16)4-6-19/h9,18-19H,1-8H2
InChIKeyLFVIYXIVRDRSHR-UHFFFAOYSA-N
MW322.27 g/mol
LogP1.88
Rot. Bonds10

About 4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol

4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol (PubChem CID 159338404) has the molecular formula C12H19F5O4 and a molecular weight of 322.27 g/mol. Its IUPAC name is 4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol.

Molecular Properties

Compound Name4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol
PubChem CID159338404
Molecular FormulaC12H19F5O4
Molecular Weight322.27 g/mol
Exact Mass322.12
IUPAC Name4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol
SMILESOCCC(F)(F)COC1CCC1(F)OCC(F)(F)CCO
InChIInChI=1S/C12H19F5O4/c13-10(14,3-5-18)7-20-9-1-2-12(9,17)21-8-11(15,16)4-6-19/h9,18-19H,1-8H2
InChIKeyLFVIYXIVRDRSHR-UHFFFAOYSA-N
XLogP1.88
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol with MolForge

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Related Compounds

[4-[2-[4-[2-[4-[2-[2,2-difluoro-4-[5-trimethoxysilyl-2,2-bis(3-trimethoxysilylpropyl)pentanoyl]oxybutoxy]-1,1-difluoroethoxy]-2,2,4,4-tetrafluorobutoxy]-2-fluorocyclobutyl]oxy-1,1,3,3-tetrafluorobutoxy]-2,2-difluoroethoxy]-3,3-difluorobutyl] 5-trimethoxysilyl-2,2-bis(3-trimethoxysilylpropyl)pentanoate
CID 167545895
3,3,5,5-tetrafluoroheptane-1,7-diol
CID 158492459
3-cyclopropyl-3,3-difluoropropan-1-ol
CID 105427883
1-[4-fluoro-4-(trifluoromethyl)cyclohexyl]propan-2-one
CID 84735782
2-[1-(aminomethyl)-2-methylcyclobutyl]oxyethanol
CID 130555490
2-ethyl-2-methyl-3-(3,3,3-trifluoropropoxy)cyclobutan-1-ol
CID 82959192
2-[1-(trifluoromethyl)cyclohexyl]oxyethanol
CID 166516995
3-[1-(aminomethyl)-4-(trifluoromethyl)cyclohexyl]oxypropan-1-ol
CID 103377271
4-[2,2,3,3-tetrafluoro-4-(3,3,3-trifluoropropoxy)cyclobutyl]oxybutan-1-ol
CID 166847003
2,2-diethyl-3-(2,2,2-trifluoroethoxy)cyclobutan-1-ol
CID 66366275
1,1,2,2,3,3-hexafluoro-4-(2,2,2-trifluoroethoxy)cyclopentane
CID 155670542
3,3-difluoro-6-(2-hydroxypropan-2-yloxy)hexan-1-ol
CID 126593416

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol?
The IUPAC name of 4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol (CID 159338404) is 4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol.
What is the SMILES notation for 4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol?
The canonical SMILES for 4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol is OCCC(F)(F)COC1CCC1(F)OCC(F)(F)CCO.
What is the InChIKey of 4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol?
The InChIKey is LFVIYXIVRDRSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F5O4/c13-10(14,3-5-18)7-20-9-1-2-12(9,17)21-8-11(15,16)4-6-19/h9,18-19H,1-8H2.
What are the key properties of 4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol?
4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol has a molecular weight of 322.27 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoro-4-hydroxybutoxy)-2-fluorocyclobutyl]oxy-3,3-difluorobutan-1-ol is sourced from PubChem (CID 159338404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).