N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide

C12H11F2NO3 — CID 139021208

IUPACN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H11F2NO3/c1-2-11(16)15-6-5-8-3-4-9-10(7-8)18-12(13,14)17-9/h2-4,7H,1,5-6H2,(H,15,16)
InChIKeyBWHMDAKIUTULBV-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.85
Rot. Bonds4

About N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide

N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide (PubChem CID 139021208) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide
PubChem CID139021208
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H11F2NO3/c1-2-11(16)15-6-5-8-3-4-9-10(7-8)18-12(13,14)17-9/h2-4,7H,1,5-6H2,(H,15,16)
InChIKeyBWHMDAKIUTULBV-UHFFFAOYSA-N
XLogP1.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-2-piperidin-4-yloxyacetamide
CID 167988828
5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole
CID 131002530
N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 43616522
4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
CID 175123795
N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 22754679
2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol
CID 158422752
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
CID 73010512
4-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-dicarboxamide
CID 10071167
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N,N-dimethylmethanamine
CID 142063665
methanol;N-(2-phenylethyl)prop-2-enamide;prop-2-enamide
CID 175300118
tert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate
CID 159935899
2,2-difluoro-5-(2-methylpropyl)-1,3-benzodioxole
CID 22890491

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide (CID 139021208) is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide is C=CC(=O)NCCc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide?
The InChIKey is BWHMDAKIUTULBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-2-11(16)15-6-5-8-3-4-9-10(7-8)18-12(13,14)17-9/h2-4,7H,1,5-6H2,(H,15,16).
What are the key properties of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide?
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide has a molecular weight of 255.22 g/mol, XLogP of 1.85, 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-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 139021208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).