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

C14H17F2NO3 — CID 59273311

IUPACN-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2-difluoropropanamide
SMILESCC1(C)Oc2ccc(CCNC(=O)C(C)(F)F)cc2O1
InChIInChI=1S/C14H17F2NO3/c1-13(2)19-10-5-4-9(8-11(10)20-13)6-7-17-12(18)14(3,15)16/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyWYOOLXQMDFLLPB-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.51
Rot. Bonds4

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

N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2-difluoropropanamide (PubChem CID 59273311) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2-difluoropropanamide
PubChem CID59273311
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC NameN-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2-difluoropropanamide
SMILESCC1(C)Oc2ccc(CCNC(=O)C(C)(F)F)cc2O1
InChIInChI=1S/C14H17F2NO3/c1-13(2)19-10-5-4-9(8-11(10)20-13)6-7-17-12(18)14(3,15)16/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyWYOOLXQMDFLLPB-UHFFFAOYSA-N
XLogP2.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2-difluoropropanamide?
The IUPAC name of N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2-difluoropropanamide (CID 59273311) is N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2-difluoropropanamide?
The canonical SMILES for N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2-difluoropropanamide is CC1(C)Oc2ccc(CCNC(=O)C(C)(F)F)cc2O1.
What is the InChIKey of N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2-difluoropropanamide?
The InChIKey is WYOOLXQMDFLLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-13(2)19-10-5-4-9(8-11(10)20-13)6-7-17-12(18)14(3,15)16/h4-5,8H,6-7H2,1-3H3,(H,17,18).
What are the key properties of N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2-difluoropropanamide?
N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2-difluoropropanamide has a molecular weight of 285.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2-difluoropropanamide is sourced from PubChem (CID 59273311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).