1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol

C7H9F7O2 — CID 150787690

IUPAC1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol
SMILESCCCC(F)(F)C(F)(F)C(F)(F)C(O)(O)F
InChIInChI=1S/C7H9F7O2/c1-2-3-4(8,9)5(10,11)6(12,13)7(14,15)16/h15-16H,2-3H2,1H3
InChIKeyKDEVMMYWGOOTQW-UHFFFAOYSA-N
MW258.13 g/mol
LogP2.30
Rot. Bonds5

About 1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol

1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol (PubChem CID 150787690) has the molecular formula C7H9F7O2 and a molecular weight of 258.13 g/mol. Its IUPAC name is 1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol.

Molecular Properties

Compound Name1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol
PubChem CID150787690
Molecular FormulaC7H9F7O2
Molecular Weight258.13 g/mol
Exact Mass258.05
IUPAC Name1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol
SMILESCCCC(F)(F)C(F)(F)C(F)(F)C(O)(O)F
InChIInChI=1S/C7H9F7O2/c1-2-3-4(8,9)5(10,11)6(12,13)7(14,15)16/h15-16H,2-3H2,1H3
InChIKeyKDEVMMYWGOOTQW-UHFFFAOYSA-N
XLogP2.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,2,2,3,3,4,4-heptafluorononane-1,1-diol
CID 152701783
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorononan-1-ol
CID 87670862
10,10,11,11,12,12,13,13-octafluorohexadecan-1-ol
CID 121403306
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorododec-1-ene
CID 87394996
1,1,2,3,3,4,4,5,5-nonafluorooct-1-ene
CID 87084484
1,1,2,2,3,3-hexafluoro-1-(trifluoromethoxy)hexane
CID 155372956
4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorotridecan-1-ol
CID 121403329
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205
ethane;2,3,3-trifluoro-2-methylhexane
CID 178006471
potassium 1,1,2,2,3,3,4,4,5,5-decafluorooctane-1-sulfonate
CID 122480837
1,1,1,2,2,3,3-heptafluoro-4-methylheptan-4-ol
CID 150244186

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol?
The IUPAC name of 1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol (CID 150787690) is 1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol.
What is the SMILES notation for 1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol?
The canonical SMILES for 1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol is CCCC(F)(F)C(F)(F)C(F)(F)C(O)(O)F.
What is the InChIKey of 1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol?
The InChIKey is KDEVMMYWGOOTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F7O2/c1-2-3-4(8,9)5(10,11)6(12,13)7(14,15)16/h15-16H,2-3H2,1H3.
What are the key properties of 1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol?
1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol has a molecular weight of 258.13 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4-heptafluoroheptane-1,1-diol is sourced from PubChem (CID 150787690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).