2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile

C16H13FN2O2 — CID 33482990

IUPAC2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile
SMILESCN(Cc1ccc2c(c1)OCO2)c1cccc(F)c1C#N
InChIInChI=1S/C16H13FN2O2/c1-19(14-4-2-3-13(17)12(14)8-18)9-11-5-6-15-16(7-11)21-10-20-15/h2-7H,9-10H2,1H3
InChIKeyRMEFDKPYOQHACO-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.06
Rot. Bonds3

About 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile (PubChem CID 33482990) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile
PubChem CID33482990
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile
SMILESCN(Cc1ccc2c(c1)OCO2)c1cccc(F)c1C#N
InChIInChI=1S/C16H13FN2O2/c1-19(14-4-2-3-13(17)12(14)8-18)9-11-5-6-15-16(7-11)21-10-20-15/h2-7H,9-10H2,1H3
InChIKeyRMEFDKPYOQHACO-UHFFFAOYSA-N
XLogP3.06
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 78911103
2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile
CID 47281438
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile
CID 16796293
2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzonitrile
CID 112822772
N-(1,3-benzodioxol-5-ylmethyl)-4-(dimethylsulfamoyl)-N-(2-fluorophenyl)benzamide
CID 2226407
2-(2-cyano-3-fluoro-N-methylanilino)acetic acid
CID 79015712
2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
CID 47406299
2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile
CID 78911727
2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile
CID 133383913
3-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-N,N-dimethylbenzenesulfonamide
CID 34549500
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-difluoro-N-methylbenzenesulfonamide
CID 31392013
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide
CID 8745698

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile (CID 33482990) is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile is CN(Cc1ccc2c(c1)OCO2)c1cccc(F)c1C#N.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile?
The InChIKey is RMEFDKPYOQHACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-19(14-4-2-3-13(17)12(14)8-18)9-11-5-6-15-16(7-11)21-10-20-15/h2-7H,9-10H2,1H3.
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile?
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile has a molecular weight of 284.29 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile is sourced from PubChem (CID 33482990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).