3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide

C13H15BrFN3O — CID 107533532

IUPAC3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide
SMILESCCCNC(=O)CCNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H15BrFN3O/c1-2-6-18-11(19)5-7-17-10-4-3-9(8-16)12(14)13(10)15/h3-4,17H,2,5-7H2,1H3,(H,18,19)
InChIKeyKFOLLDMYASDITA-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.79
Rot. Bonds6

About 3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide

3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide (PubChem CID 107533532) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide.

Molecular Properties

Compound Name3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide
PubChem CID107533532
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide
SMILESCCCNC(=O)CCNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H15BrFN3O/c1-2-6-18-11(19)5-7-17-10-4-3-9(8-16)12(14)13(10)15/h3-4,17H,2,5-7H2,1H3,(H,18,19)
InChIKeyKFOLLDMYASDITA-UHFFFAOYSA-N
XLogP2.79
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide
CID 107533252
3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 107533953
2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid
CID 107532788
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile
CID 107537406
3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide
CID 107934848
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
N-butan-2-yl-3-(4-cyano-2,3-difluoroanilino)propanamide
CID 107933660
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
CID 107534022
3-(2-bromo-4-methylanilino)-N-propylpropanamide
CID 109011445

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide?
The IUPAC name of 3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide (CID 107533532) is 3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide.
What is the SMILES notation for 3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide?
The canonical SMILES for 3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide is CCCNC(=O)CCNc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide?
The InChIKey is KFOLLDMYASDITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-2-6-18-11(19)5-7-17-10-4-3-9(8-16)12(14)13(10)15/h3-4,17H,2,5-7H2,1H3,(H,18,19).
What are the key properties of 3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide?
3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide has a molecular weight of 328.19 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide is sourced from PubChem (CID 107533532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).