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

C14H14F5NO3 — CID 91715291

IUPACN-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,3-pentafluoropropanamide
SMILESCCC(Cc1ccc2c(c1)OCO2)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F5NO3/c1-2-9(20-12(21)13(15,16)14(17,18)19)5-8-3-4-10-11(6-8)23-7-22-10/h3-4,6,9H,2,5,7H2,1H3,(H,20,21)
InChIKeyPCQCWMUYPJXRBJ-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.05
Rot. Bonds5

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

N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,3-pentafluoropropanamide (PubChem CID 91715291) 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)butan-2-yl]-2,2,3,3,3-pentafluoropropanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,3-pentafluoropropanamide
PubChem CID91715291
Molecular FormulaC14H14F5NO3
Molecular Weight339.26 g/mol
Exact Mass339.09
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,3-pentafluoropropanamide
SMILESCCC(Cc1ccc2c(c1)OCO2)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F5NO3/c1-2-9(20-12(21)13(15,16)14(17,18)19)5-8-3-4-10-11(6-8)23-7-22-10/h3-4,6,9H,2,5,7H2,1H3,(H,20,21)
InChIKeyPCQCWMUYPJXRBJ-UHFFFAOYSA-N
XLogP3.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

CID 1615
CID 1615
CID 1614
CID 1614
CID 105039
CID 105039
CID 71285
CID 71285
CID 3050061
CID 3050061
CID 559375
CID 559375
CID 80465
CID 80465
CID 3057998
CID 3057998
CID 3046161
CID 3046161
CID 124844
CID 124844
CID 10776
CID 10776
CID 12682184
CID 12682184

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,3-pentafluoropropanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,3-pentafluoropropanamide (CID 91715291) is N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,3-pentafluoropropanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,3-pentafluoropropanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,3-pentafluoropropanamide is CCC(Cc1ccc2c(c1)OCO2)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,3-pentafluoropropanamide?
The InChIKey is PCQCWMUYPJXRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5NO3/c1-2-9(20-12(21)13(15,16)14(17,18)19)5-8-3-4-10-11(6-8)23-7-22-10/h3-4,6,9H,2,5,7H2,1H3,(H,20,21).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,3-pentafluoropropanamide?
N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,3-pentafluoropropanamide has a molecular weight of 339.26 g/mol, XLogP of 3.05, 5 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)butan-2-yl]-2,2,3,3,3-pentafluoropropanamide is sourced from PubChem (CID 91715291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).