N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide

C13H13F4NO3 — CID 103732398

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)C(F)F
InChIInChI=1S/C13H13F4NO3/c1-2-18(12(19)13(16,17)11(14)15)6-8-3-4-9-10(5-8)21-7-20-9/h3-5,11H,2,6-7H2,1H3
InChIKeyMWYSLPYXTYYNHS-UHFFFAOYSA-N
MW307.24 g/mol
LogP2.66
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide (PubChem CID 103732398) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide
PubChem CID103732398
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)C(F)F
InChIInChI=1S/C13H13F4NO3/c1-2-18(12(19)13(16,17)11(14)15)6-8-3-4-9-10(5-8)21-7-20-9/h3-5,11H,2,6-7H2,1H3
InChIKeyMWYSLPYXTYYNHS-UHFFFAOYSA-N
XLogP2.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.66
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-ethylacetamide
CID 60655471
N-ethyl-2,2,3,3-tetrafluoro-N-[(3-methylphenyl)methyl]propanamide
CID 103732620
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide
CID 62854334
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
CID 47032200
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-2,2,3,3,3-pentafluoropropanamide
CID 91719502
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573207
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methoxybutanamide;hydrochloride
CID 120587229
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide (CID 103732398) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)C(F)F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide?
The InChIKey is MWYSLPYXTYYNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c1-2-18(12(19)13(16,17)11(14)15)6-8-3-4-9-10(5-8)21-7-20-9/h3-5,11H,2,6-7H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide has a molecular weight of 307.24 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide is sourced from PubChem (CID 103732398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).