1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol

C10H18F4O5 — CID 118546764

IUPAC1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol
SMILESOCC(F)(F)COCCC(O)COCC(F)(F)CO
InChIInChI=1S/C10H18F4O5/c11-9(12,4-15)6-18-2-1-8(17)3-19-7-10(13,14)5-16/h8,15-17H,1-7H2
InChIKeyOMKYNLINTTWYCB-UHFFFAOYSA-N
MW294.24 g/mol
LogP0.03
Rot. Bonds11

About 1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol

1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol (PubChem CID 118546764) has the molecular formula C10H18F4O5 and a molecular weight of 294.24 g/mol. Its IUPAC name is 1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol.

Molecular Properties

Compound Name1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol
PubChem CID118546764
Molecular FormulaC10H18F4O5
Molecular Weight294.24 g/mol
Exact Mass294.11
IUPAC Name1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol
SMILESOCC(F)(F)COCCC(O)COCC(F)(F)CO
InChIInChI=1S/C10H18F4O5/c11-9(12,4-15)6-18-2-1-8(17)3-19-7-10(13,14)5-16/h8,15-17H,1-7H2
InChIKeyOMKYNLINTTWYCB-UHFFFAOYSA-N
XLogP0.03
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol?
The IUPAC name of 1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol (CID 118546764) is 1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol.
What is the SMILES notation for 1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol?
The canonical SMILES for 1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol is OCC(F)(F)COCCC(O)COCC(F)(F)CO.
What is the InChIKey of 1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol?
The InChIKey is OMKYNLINTTWYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F4O5/c11-9(12,4-15)6-18-2-1-8(17)3-19-7-10(13,14)5-16/h8,15-17H,1-7H2.
What are the key properties of 1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol?
1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol has a molecular weight of 294.24 g/mol, XLogP of 0.03, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2,2-difluoro-3-hydroxypropoxy)butan-2-ol is sourced from PubChem (CID 118546764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).