N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide

C12H8F7NO3 — CID 5086006

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F7NO3/c13-10(14,11(15,16)12(17,18)19)9(21)20-4-6-1-2-7-8(3-6)23-5-22-7/h1-3H,4-5H2,(H,20,21)
InChIKeyNDRDCBWABCNXJL-UHFFFAOYSA-N
MW347.19 g/mol
LogP2.86
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide

N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 5086006) has the molecular formula C12H8F7NO3 and a molecular weight of 347.19 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID5086006
Molecular FormulaC12H8F7NO3
Molecular Weight347.19 g/mol
Exact Mass347.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F7NO3/c13-10(14,11(15,16)12(17,18)19)9(21)20-4-6-1-2-7-8(3-6)23-5-22-7/h1-3H,4-5H2,(H,20,21)
InChIKeyNDRDCBWABCNXJL-UHFFFAOYSA-N
XLogP2.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 52.86
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

N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79805023
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-[(3,4-dichlorophenyl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 4159508
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(methylamino)butanamide
CID 110838246
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide
CID 108957599
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60647375
5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate
CID 7189349
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide (CID 5086006) is N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide is O=C(NCc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is NDRDCBWABCNXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7NO3/c13-10(14,11(15,16)12(17,18)19)9(21)20-4-6-1-2-7-8(3-6)23-5-22-7/h1-3H,4-5H2,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 347.19 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 5086006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).