4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol

C7H7F9O2 — CID 2782554

IUPAC4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
SMILESOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F9O2/c8-4(9,1-3(18)2-17)5(10,11)6(12,13)7(14,15)16/h3,17-18H,1-2H2
InChIKeyFAQXMAJQQVDRQM-UHFFFAOYSA-N
MW294.11 g/mol
LogP2.20
Rot. Bonds5

About 4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol

4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol (PubChem CID 2782554) has the molecular formula C7H7F9O2 and a molecular weight of 294.11 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
PubChem CID2782554
Molecular FormulaC7H7F9O2
Molecular Weight294.11 g/mol
Exact Mass294.03
IUPAC Name4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
SMILESOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F9O2/c8-4(9,1-3(18)2-17)5(10,11)6(12,13)7(14,15)16/h3,17-18H,1-2H2
InChIKeyFAQXMAJQQVDRQM-UHFFFAOYSA-N
XLogP2.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.11
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol?
The IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol (CID 2782554) is 4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol.
What is the SMILES notation for 4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol?
The canonical SMILES for 4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol is OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol?
The InChIKey is FAQXMAJQQVDRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F9O2/c8-4(9,1-3(18)2-17)5(10,11)6(12,13)7(14,15)16/h3,17-18H,1-2H2.
What are the key properties of 4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol?
4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol has a molecular weight of 294.11 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol is sourced from PubChem (CID 2782554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).