1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol

C8H6F12O3 — CID 57138740

IUPAC1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol
SMILESOC(C(F)(F)C(F)F)C(O)(C(O)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F12O3/c9-3(10)5(11,12)1(21)4(23,7(15,16)17)2(22)6(13,14)8(18,19)20/h1-3,21-23H
InChIKeySWFPGXOYQRDBFD-UHFFFAOYSA-N
MW378.11 g/mol
LogP2.10
Rot. Bonds5

About 1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol

1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol (PubChem CID 57138740) has the molecular formula C8H6F12O3 and a molecular weight of 378.11 g/mol. Its IUPAC name is 1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol.

Molecular Properties

Compound Name1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol
PubChem CID57138740
Molecular FormulaC8H6F12O3
Molecular Weight378.11 g/mol
Exact Mass378.01
IUPAC Name1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol
SMILESOC(C(F)(F)C(F)F)C(O)(C(O)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H6F12O3/c9-3(10)5(11,12)1(21)4(23,7(15,16)17)2(22)6(13,14)8(18,19)20/h1-3,21-23H
InChIKeySWFPGXOYQRDBFD-UHFFFAOYSA-N
XLogP2.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.11
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol?
The IUPAC name of 1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol (CID 57138740) is 1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol.
What is the SMILES notation for 1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol?
The canonical SMILES for 1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol is OC(C(F)(F)C(F)F)C(O)(C(O)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol?
The InChIKey is SWFPGXOYQRDBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F12O3/c9-3(10)5(11,12)1(21)4(23,7(15,16)17)2(22)6(13,14)8(18,19)20/h1-3,21-23H.
What are the key properties of 1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol?
1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol has a molecular weight of 378.11 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,6,6,7,7-nonafluoro-4-(trifluoromethyl)heptane-3,4,5-triol is sourced from PubChem (CID 57138740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).