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

C12H9F16NO3 — CID 174963307

IUPACN-(1,3-dihydroxy-2-methylpropan-2-yl)-N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctanamide
SMILESCC(CO)(CO)N(F)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F16NO3/c1-5(2-30,3-31)29(28)4(32)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h30-31H,2-3H2,1H3
InChIKeyQXXCXJAHSZZZBX-UHFFFAOYSA-N
MW519.18 g/mol
LogP3.82
Rot. Bonds9

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

N-(1,3-dihydroxy-2-methylpropan-2-yl)-N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctanamide (PubChem CID 174963307) has the molecular formula C12H9F16NO3 and a molecular weight of 519.18 g/mol. Its IUPAC name is N-(1,3-dihydroxy-2-methylpropan-2-yl)-N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxy-2-methylpropan-2-yl)-N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctanamide
PubChem CID174963307
Molecular FormulaC12H9F16NO3
Molecular Weight519.18 g/mol
Exact Mass519.03
IUPAC NameN-(1,3-dihydroxy-2-methylpropan-2-yl)-N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctanamide
SMILESCC(CO)(CO)N(F)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F16NO3/c1-5(2-30,3-31)29(28)4(32)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h30-31H,2-3H2,1H3
InChIKeyQXXCXJAHSZZZBX-UHFFFAOYSA-N
XLogP3.82
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.18
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'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)-N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctanamide?
The IUPAC name of N-(1,3-dihydroxy-2-methylpropan-2-yl)-N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctanamide (CID 174963307) is N-(1,3-dihydroxy-2-methylpropan-2-yl)-N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctanamide.
What is the SMILES notation for N-(1,3-dihydroxy-2-methylpropan-2-yl)-N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctanamide?
The canonical SMILES for N-(1,3-dihydroxy-2-methylpropan-2-yl)-N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctanamide is CC(CO)(CO)N(F)C(=O)C(F)(F)C(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)-N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctanamide?
The InChIKey is QXXCXJAHSZZZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F16NO3/c1-5(2-30,3-31)29(28)4(32)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h30-31H,2-3H2,1H3.
What are the key properties of N-(1,3-dihydroxy-2-methylpropan-2-yl)-N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctanamide?
N-(1,3-dihydroxy-2-methylpropan-2-yl)-N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctanamide has a molecular weight of 519.18 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 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)-N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctanamide is sourced from PubChem (CID 174963307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).