N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide

C14H12F7NO3 — CID 585335

IUPACN-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCC(Cc1ccc2c(c1)OCO2)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F7NO3/c1-7(4-8-2-3-9-10(5-8)25-6-24-9)22-11(23)12(15,16)13(17,18)14(19,20)21/h2-3,5,7H,4,6H2,1H3,(H,22,23)
InChIKeyHIHQJXYXAUVMOH-UHFFFAOYSA-N
MW375.24 g/mol
LogP3.30
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 585335) has the molecular formula C14H12F7NO3 and a molecular weight of 375.24 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID585335
Molecular FormulaC14H12F7NO3
Molecular Weight375.24 g/mol
Exact Mass375.07
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCC(Cc1ccc2c(c1)OCO2)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F7NO3/c1-7(4-8-2-3-9-10(5-8)25-6-24-9)22-11(23)12(15,16)13(17,18)14(19,20)21/h2-3,5,7H,4,6H2,1H3,(H,22,23)
InChIKeyHIHQJXYXAUVMOH-UHFFFAOYSA-N
XLogP3.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 53.30
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

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N-Acetyl-3,4-dimethoxyphenethylamine
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MDE hydrochloride
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Homarylamine
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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 585335) is N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide is CC(Cc1ccc2c(c1)OCO2)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is HIHQJXYXAUVMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F7NO3/c1-7(4-8-2-3-9-10(5-8)25-6-24-9)22-11(23)12(15,16)13(17,18)14(19,20)21/h2-3,5,7H,4,6H2,1H3,(H,22,23).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 375.24 g/mol, XLogP of 3.30, 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)propan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 585335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).