N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide

C13H14F13NO3 — CID 122698204

IUPACN-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide
SMILESCC(CO)(CO)NC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F13NO3/c1-7(4-28,5-29)27-6(30)2-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28-29H,2-5H2,1H3,(H,27,30)
InChIKeyQMWBNASUHNJMKF-UHFFFAOYSA-N
MW479.23 g/mol
LogP3.36
Rot. Bonds10

About N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide

N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide (PubChem CID 122698204) has the molecular formula C13H14F13NO3 and a molecular weight of 479.23 g/mol. Its IUPAC name is N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide
PubChem CID122698204
Molecular FormulaC13H14F13NO3
Molecular Weight479.23 g/mol
Exact Mass479.08
IUPAC NameN-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide
SMILESCC(CO)(CO)NC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F13NO3/c1-7(4-28,5-29)27-6(30)2-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28-29H,2-5H2,1H3,(H,27,30)
InChIKeyQMWBNASUHNJMKF-UHFFFAOYSA-N
XLogP3.36
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.23
LogP ≤ 53.36
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 N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide?
The IUPAC name of N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide (CID 122698204) is N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide.
What is the SMILES notation for N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide?
The canonical SMILES for N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide is CC(CO)(CO)NC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide?
The InChIKey is QMWBNASUHNJMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F13NO3/c1-7(4-28,5-29)27-6(30)2-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28-29H,2-5H2,1H3,(H,27,30).
What are the key properties of N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide?
N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide has a molecular weight of 479.23 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide is sourced from PubChem (CID 122698204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).