1,3-difluoroheptane-2,6-diol

C7H14F2O2 — CID 91148334

IUPAC1,3-difluoroheptane-2,6-diol
SMILESCC(O)CCC(F)C(O)CF
InChIInChI=1S/C7H14F2O2/c1-5(10)2-3-6(9)7(11)4-8/h5-7,10-11H,2-4H2,1H3
InChIKeyOSJDJRMHGVSZEO-UHFFFAOYSA-N
MW168.18 g/mol
LogP0.82
Rot. Bonds5

About 1,3-difluoroheptane-2,6-diol

1,3-difluoroheptane-2,6-diol (PubChem CID 91148334) has the molecular formula C7H14F2O2 and a molecular weight of 168.18 g/mol. Its IUPAC name is 1,3-difluoroheptane-2,6-diol.

Molecular Properties

Compound Name1,3-difluoroheptane-2,6-diol
PubChem CID91148334
Molecular FormulaC7H14F2O2
Molecular Weight168.18 g/mol
Exact Mass168.10
IUPAC Name1,3-difluoroheptane-2,6-diol
SMILESCC(O)CCC(F)C(O)CF
InChIInChI=1S/C7H14F2O2/c1-5(10)2-3-6(9)7(11)4-8/h5-7,10-11H,2-4H2,1H3
InChIKeyOSJDJRMHGVSZEO-UHFFFAOYSA-N
XLogP0.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.18
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoroheptane-2,6-diol?
The IUPAC name of 1,3-difluoroheptane-2,6-diol (CID 91148334) is 1,3-difluoroheptane-2,6-diol.
What is the SMILES notation for 1,3-difluoroheptane-2,6-diol?
The canonical SMILES for 1,3-difluoroheptane-2,6-diol is CC(O)CCC(F)C(O)CF.
What is the InChIKey of 1,3-difluoroheptane-2,6-diol?
The InChIKey is OSJDJRMHGVSZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F2O2/c1-5(10)2-3-6(9)7(11)4-8/h5-7,10-11H,2-4H2,1H3.
What are the key properties of 1,3-difluoroheptane-2,6-diol?
1,3-difluoroheptane-2,6-diol has a molecular weight of 168.18 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoroheptane-2,6-diol is sourced from PubChem (CID 91148334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).