N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide

C13H15FN2O — CID 63224589

IUPACN-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide
SMILESCc1ccc(F)cc1C(=O)N(C)C(C)CC#N
InChIInChI=1S/C13H15FN2O/c1-9-4-5-11(14)8-12(9)13(17)16(3)10(2)6-7-15/h4-5,8,10H,6H2,1-3H3
InChIKeyKATKKVKDCYCODL-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.51
Rot. Bonds3

About N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide

N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide (PubChem CID 63224589) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide
PubChem CID63224589
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC NameN-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide
SMILESCc1ccc(F)cc1C(=O)N(C)C(C)CC#N
InChIInChI=1S/C13H15FN2O/c1-9-4-5-11(14)8-12(9)13(17)16(3)10(2)6-7-15/h4-5,8,10H,6H2,1-3H3
InChIKeyKATKKVKDCYCODL-UHFFFAOYSA-N
XLogP2.51
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-cyanopropan-2-yl)-N,2,3-trimethylbenzamide
CID 63224492
N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 62611797
N-(2-cyanoethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 63047743
N-(1-cyanopropan-2-yl)-5-fluoro-N-methyl-2-(methylamino)pyridine-3-carboxamide
CID 114035010
N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
CID 55175707
N-(1-cyanopropan-2-yl)-N,5-dimethyl-2-(methylamino)benzamide
CID 63228598
N-(1-cyanopropan-2-yl)-3-fluoro-N-methylpyridine-4-carboxamide
CID 64949105
3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile
CID 63223033
4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide
CID 55173776
N-(1-cyanopropan-2-yl)-2,5-dimethoxy-N-methylbenzamide
CID 63224778
5-fluoro-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 60706402
N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide
CID 119044037

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide (CID 63224589) is N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide is Cc1ccc(F)cc1C(=O)N(C)C(C)CC#N.
What is the InChIKey of N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide?
The InChIKey is KATKKVKDCYCODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-9-4-5-11(14)8-12(9)13(17)16(3)10(2)6-7-15/h4-5,8,10H,6H2,1-3H3.
What are the key properties of N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide?
N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide has a molecular weight of 234.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide is sourced from PubChem (CID 63224589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).