N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide

C13H14FNO3 — CID 2811098

IUPACN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide
SMILESO=C(NCc1cc(F)cc2c1OCOC2)C1CC1
InChIInChI=1S/C13H14FNO3/c14-11-3-9(5-15-13(16)8-1-2-8)12-10(4-11)6-17-7-18-12/h3-4,8H,1-2,5-7H2,(H,15,16)
InChIKeySJBUTDAHOJHELP-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.72
Rot. Bonds3

About N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide

N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide (PubChem CID 2811098) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide
PubChem CID2811098
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC NameN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide
SMILESO=C(NCc1cc(F)cc2c1OCOC2)C1CC1
InChIInChI=1S/C13H14FNO3/c14-11-3-9(5-15-13(16)8-1-2-8)12-10(4-11)6-17-7-18-12/h3-4,8H,1-2,5-7H2,(H,15,16)
InChIKeySJBUTDAHOJHELP-UHFFFAOYSA-N
XLogP1.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47012415
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxolane-3-carboxamide
CID 86850812
2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975222
methyl 1-[N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119131171
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(2S,3R)-2-pyridin-4-yloxolan-3-yl]urea
CID 132972417
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 60513202
1-[(2-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylguanidine;hydroiodide
CID 119130532
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 55931022
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 119131007
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
CID 124606630
1-(2,4-dimethylphenyl)sulfonyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperidine-4-carboxamide
CID 55666096

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide?
The IUPAC name of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide (CID 2811098) is N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide is O=C(NCc1cc(F)cc2c1OCOC2)C1CC1.
What is the InChIKey of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide?
The InChIKey is SJBUTDAHOJHELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-11-3-9(5-15-13(16)8-1-2-8)12-10(4-11)6-17-7-18-12/h3-4,8H,1-2,5-7H2,(H,15,16).
What are the key properties of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide?
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide has a molecular weight of 251.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide is sourced from PubChem (CID 2811098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).