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

C14H14F5NO3 — CID 91719502

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide
SMILESCCN(CCc1ccc2c(c1)OCO2)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F5NO3/c1-2-20(12(21)13(15,16)14(17,18)19)6-5-9-3-4-10-11(7-9)23-8-22-10/h3-4,7H,2,5-6,8H2,1H3
InChIKeyBXARNWIDHRORHR-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.00
Rot. Bonds5

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide (PubChem CID 91719502) has the molecular formula C14H14F5NO3 and a molecular weight of 339.26 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide
PubChem CID91719502
Molecular FormulaC14H14F5NO3
Molecular Weight339.26 g/mol
Exact Mass339.09
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide
SMILESCCN(CCc1ccc2c(c1)OCO2)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F5NO3/c1-2-20(12(21)13(15,16)14(17,18)19)6-5-9-3-4-10-11(7-9)23-8-22-10/h3-4,7H,2,5-6,8H2,1H3
InChIKeyBXARNWIDHRORHR-UHFFFAOYSA-N
XLogP3.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
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)-N-ethyl-2,2,3,3-tetrafluoropropanamide
CID 103732398
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128143
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
N-[1-(1,3-benzodioxol-5-yl)butan-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
CID 622662
N-(1,3-benzodioxol-5-ylmethyl)-N'-ethyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108508568
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide
CID 86035362
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide (CID 91719502) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide is CCN(CCc1ccc2c(c1)OCO2)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide?
The InChIKey is BXARNWIDHRORHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5NO3/c1-2-20(12(21)13(15,16)14(17,18)19)6-5-9-3-4-10-11(7-9)23-8-22-10/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide has a molecular weight of 339.26 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide is sourced from PubChem (CID 91719502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).