2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide

C12H10F13NO2 — CID 3702492

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide
SMILESO=C(NCC1CCCO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F13NO2/c13-7(14,6(27)26-4-5-2-1-3-28-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,1-4H2,(H,26,27)
InChIKeyFFUVIYTYLQOHTL-UHFFFAOYSA-N
MW447.19 g/mol
LogP4.02
Rot. Bonds7

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide (PubChem CID 3702492) has the molecular formula C12H10F13NO2 and a molecular weight of 447.19 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide
PubChem CID3702492
Molecular FormulaC12H10F13NO2
Molecular Weight447.19 g/mol
Exact Mass447.05
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide
SMILESO=C(NCC1CCCO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H10F13NO2/c13-7(14,6(27)26-4-5-2-1-3-28-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,1-4H2,(H,26,27)
InChIKeyFFUVIYTYLQOHTL-UHFFFAOYSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.19
LogP ≤ 54.02
H-Bond Donors ≤ 51
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 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide (CID 3702492) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide is O=C(NCC1CCCO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide?
The InChIKey is FFUVIYTYLQOHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F13NO2/c13-7(14,6(27)26-4-5-2-1-3-28-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,1-4H2,(H,26,27).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide has a molecular weight of 447.19 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(oxolan-2-ylmethyl)heptanamide is sourced from PubChem (CID 3702492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).