N-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

C14H6F13NO3 — CID 5171743

IUPACN-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H6F13NO3/c15-9(16,8(29)28-5-1-2-6-7(3-5)31-4-30-6)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-3H,4H2,(H,28,29)
InChIKeyILQRUBKFPFGVMN-UHFFFAOYSA-N
MW483.18 g/mol
LogP5.09
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

N-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (PubChem CID 5171743) has the molecular formula C14H6F13NO3 and a molecular weight of 483.18 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
PubChem CID5171743
Molecular FormulaC14H6F13NO3
Molecular Weight483.18 g/mol
Exact Mass483.01
IUPAC NameN-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H6F13NO3/c15-9(16,8(29)28-5-1-2-6-7(3-5)31-4-30-6)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-3H,4H2,(H,28,29)
InChIKeyILQRUBKFPFGVMN-UHFFFAOYSA-N
XLogP5.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.18
LogP ≤ 55.09
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-yl)-8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanamide
CID 4639450
9-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 4611862
N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 5086006
N-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-methylpropanamide
CID 113197476
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
N-(1,3-benzodioxol-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 4774594
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3-tetrafluoropropanamide
CID 103731825
N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide
CID 108969732
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methoxyphenyl)nonanamide
CID 5048807
N-(1,3-benzodioxol-5-yl)-N'-(3,5-dichlorophenyl)oxamide
CID 108531049
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (CID 5171743) is N-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is O=C(Nc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The InChIKey is ILQRUBKFPFGVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F13NO3/c15-9(16,8(29)28-5-1-2-6-7(3-5)31-4-30-6)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-3H,4H2,(H,28,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
N-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide has a molecular weight of 483.18 g/mol, XLogP of 5.09, 6 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-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is sourced from PubChem (CID 5171743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).