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

C15H14F7NO3 — CID 585396

IUPACN-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCC(Cc1ccc2c(c1)OCO2)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F7NO3/c1-2-9(5-8-3-4-10-11(6-8)26-7-25-10)23-12(24)13(16,17)14(18,19)15(20,21)22/h3-4,6,9H,2,5,7H2,1H3,(H,23,24)
InChIKeyIQJPJJWCGTWROM-UHFFFAOYSA-N
MW389.27 g/mol
LogP3.69
Rot. Bonds6

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

N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 585396) has the molecular formula C15H14F7NO3 and a molecular weight of 389.27 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID585396
Molecular FormulaC15H14F7NO3
Molecular Weight389.27 g/mol
Exact Mass389.09
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCC(Cc1ccc2c(c1)OCO2)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F7NO3/c1-2-9(5-8-3-4-10-11(6-8)26-7-25-10)23-12(24)13(16,17)14(18,19)15(20,21)22/h3-4,6,9H,2,5,7H2,1H3,(H,23,24)
InChIKeyIQJPJJWCGTWROM-UHFFFAOYSA-N
XLogP3.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 53.69
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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CID 3057998
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CID 3046161
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CID 124844
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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 585396) is N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide is CCC(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)butan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is IQJPJJWCGTWROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F7NO3/c1-2-9(5-8-3-4-10-11(6-8)26-7-25-10)23-12(24)13(16,17)14(18,19)15(20,21)22/h3-4,6,9H,2,5,7H2,1H3,(H,23,24).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 389.27 g/mol, XLogP of 3.69, 6 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]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 585396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).