N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide

C12H12F2N2O — CID 55175707

IUPACN-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
SMILESCC(CC#N)N(C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2N2O/c1-8(5-6-15)16(2)12(17)9-3-4-10(13)11(14)7-9/h3-4,7-8H,5H2,1-2H3
InChIKeyURYBGDXMIJOTNY-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.34
Rot. Bonds3

About N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide

N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide (PubChem CID 55175707) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
PubChem CID55175707
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC NameN-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
SMILESCC(CC#N)N(C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2N2O/c1-8(5-6-15)16(2)12(17)9-3-4-10(13)11(14)7-9/h3-4,7-8H,5H2,1-2H3
InChIKeyURYBGDXMIJOTNY-UHFFFAOYSA-N
XLogP2.34
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 81005646
4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide
CID 55173776
N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63228453
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 63221612
4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 81005730
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363642
3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide
CID 67773903
4-(4-acetylphenoxy)-N-[(2S)-1-cyanopropan-2-yl]-N-methylbenzamide
CID 97082907
3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile
CID 63223019
N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide
CID 63224589
N-(1-cyanopropan-2-yl)-3-fluoro-N-methylpyridine-4-carboxamide
CID 64949105
3-bromo-N-(1-bromopropan-2-yl)-4-fluoro-N-methylbenzamide
CID 107956806

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide (CID 55175707) is N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide is CC(CC#N)N(C)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide?
The InChIKey is URYBGDXMIJOTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O/c1-8(5-6-15)16(2)12(17)9-3-4-10(13)11(14)7-9/h3-4,7-8H,5H2,1-2H3.
What are the key properties of N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide?
N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide has a molecular weight of 238.24 g/mol, XLogP of 2.34, 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)-3,4-difluoro-N-methylbenzamide is sourced from PubChem (CID 55175707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).