4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide

C12H13F2N3O — CID 55173776

IUPAC4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide
SMILESCC(CC#N)N(C)C(=O)c1cc(F)c(N)c(F)c1
InChIInChI=1S/C12H13F2N3O/c1-7(3-4-15)17(2)12(18)8-5-9(13)11(16)10(14)6-8/h5-7H,3,16H2,1-2H3
InChIKeyDLRMTBLNUAKTFT-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.92
Rot. Bonds3

About 4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide

4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide (PubChem CID 55173776) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide
PubChem CID55173776
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide
SMILESCC(CC#N)N(C)C(=O)c1cc(F)c(N)c(F)c1
InChIInChI=1S/C12H13F2N3O/c1-7(3-4-15)17(2)12(18)8-5-9(13)11(16)10(14)6-8/h5-7H,3,16H2,1-2H3
InChIKeyDLRMTBLNUAKTFT-UHFFFAOYSA-N
XLogP1.92
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
CID 55175707
4-amino-3,5-difluoro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 104554287
N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 81005646
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 63221612
N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63228453
N-(1-cyanopropan-2-yl)-3-fluoro-N-methylpyridine-4-carboxamide
CID 64949105
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363642
N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide
CID 63224589
3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile
CID 63223019
4-amino-3,5-difluoro-N,N-bis(2-methylpropyl)benzamide
CID 63185021
4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 81005730
N-(1-cyanopropan-2-yl)-N,1-dimethylpyrazole-4-carboxamide
CID 63225000

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide?
The IUPAC name of 4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide (CID 55173776) is 4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide.
What is the SMILES notation for 4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide?
The canonical SMILES for 4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide is CC(CC#N)N(C)C(=O)c1cc(F)c(N)c(F)c1.
What is the InChIKey of 4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide?
The InChIKey is DLRMTBLNUAKTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-7(3-4-15)17(2)12(18)8-5-9(13)11(16)10(14)6-8/h5-7H,3,16H2,1-2H3.
What are the key properties of 4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide?
4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide has a molecular weight of 253.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide is sourced from PubChem (CID 55173776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).