N-[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide

C14H14F5NO3 — CID 91733384

IUPACN-[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide
SMILESCC(C)(Cc1ccc2c(c1)OCO2)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F5NO3/c1-12(2,20-11(21)13(15,16)14(17,18)19)6-8-3-4-9-10(5-8)23-7-22-9/h3-5H,6-7H2,1-2H3,(H,20,21)
InChIKeyQBILIGHPTQTFSW-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.05
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide

N-[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide (PubChem CID 91733384) has the molecular formula C14H14F5NO3 and a molecular weight of 339.26 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide
PubChem CID91733384
Molecular FormulaC14H14F5NO3
Molecular Weight339.26 g/mol
Exact Mass339.09
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide
SMILESCC(C)(Cc1ccc2c(c1)OCO2)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F5NO3/c1-12(2,20-11(21)13(15,16)14(17,18)19)6-8-3-4-9-10(5-8)23-7-22-9/h3-5H,6-7H2,1-2H3,(H,20,21)
InChIKeyQBILIGHPTQTFSW-UHFFFAOYSA-N
XLogP3.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
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-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide (CID 91733384) is N-[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide is CC(C)(Cc1ccc2c(c1)OCO2)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide?
The InChIKey is QBILIGHPTQTFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5NO3/c1-12(2,20-11(21)13(15,16)14(17,18)19)6-8-3-4-9-10(5-8)23-7-22-9/h3-5H,6-7H2,1-2H3,(H,20,21).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide?
N-[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide has a molecular weight of 339.26 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide is sourced from PubChem (CID 91733384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).