3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol

C15H22F10O6 — CID 162022585

IUPAC3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol
SMILESOCC(O)COCCC(F)(F)COCC(F)(F)CC(F)(F)OC(F)(F)CC(F)(F)CO
InChIInChI=1S/C15H22F10O6/c16-11(17,1-2-29-4-10(28)3-26)8-30-9-13(20,21)6-15(24,25)31-14(22,23)5-12(18,19)7-27/h10,26-28H,1-9H2
InChIKeyYUYCUXMRCYHWNR-UHFFFAOYSA-N
MW488.32 g/mol
LogP2.64
Rot. Bonds17

About 3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol

3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol (PubChem CID 162022585) has the molecular formula C15H22F10O6 and a molecular weight of 488.32 g/mol. Its IUPAC name is 3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol
PubChem CID162022585
Molecular FormulaC15H22F10O6
Molecular Weight488.32 g/mol
Exact Mass488.13
IUPAC Name3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol
SMILESOCC(O)COCCC(F)(F)COCC(F)(F)CC(F)(F)OC(F)(F)CC(F)(F)CO
InChIInChI=1S/C15H22F10O6/c16-11(17,1-2-29-4-10(28)3-26)8-30-9-13(20,21)6-15(24,25)31-14(22,23)5-12(18,19)7-27/h10,26-28H,1-9H2
InChIKeyYUYCUXMRCYHWNR-UHFFFAOYSA-N
XLogP2.64
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol?
The IUPAC name of 3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol (CID 162022585) is 3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol?
The canonical SMILES for 3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol is OCC(O)COCCC(F)(F)COCC(F)(F)CC(F)(F)OC(F)(F)CC(F)(F)CO.
What is the InChIKey of 3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol?
The InChIKey is YUYCUXMRCYHWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F10O6/c16-11(17,1-2-29-4-10(28)3-26)8-30-9-13(20,21)6-15(24,25)31-14(22,23)5-12(18,19)7-27/h10,26-28H,1-9H2.
What are the key properties of 3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol?
3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol has a molecular weight of 488.32 g/mol, XLogP of 2.64, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-difluoro-4-[2,2,4,4-tetrafluoro-4-(1,1,3,3-tetrafluoro-4-hydroxybutoxy)butoxy]butoxy]propane-1,2-diol is sourced from PubChem (CID 162022585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).