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

C11H11BrFN3O — CID 107533528

IUPAC3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
SMILESCNC(=O)CCNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H11BrFN3O/c1-15-9(17)4-5-16-8-3-2-7(6-14)10(12)11(8)13/h2-3,16H,4-5H2,1H3,(H,15,17)
InChIKeyYFZVQRGUASNMDC-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.01
Rot. Bonds4

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

3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide (PubChem CID 107533528) has the molecular formula C11H11BrFN3O and a molecular weight of 300.13 g/mol. Its IUPAC name is 3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide.

Molecular Properties

Compound Name3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
PubChem CID107533528
Molecular FormulaC11H11BrFN3O
Molecular Weight300.13 g/mol
Exact Mass299.01
IUPAC Name3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
SMILESCNC(=O)CCNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H11BrFN3O/c1-15-9(17)4-5-16-8-3-2-7(6-14)10(12)11(8)13/h2-3,16H,4-5H2,1H3,(H,15,17)
InChIKeyYFZVQRGUASNMDC-UHFFFAOYSA-N
XLogP2.01
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide
CID 107533532
3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 107533953
2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide
CID 107533252
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid
CID 107532788
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
CID 107534022
4-(2-cyano-4-fluoroanilino)-N-methylbutanamide
CID 82015205
N-butan-2-yl-3-(4-cyano-2,3-difluoroanilino)propanamide
CID 107933660
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
CID 106213525
3-(2-amino-3-cyanoanilino)-N-methylpropanamide
CID 104716594

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide?
The IUPAC name of 3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide (CID 107533528) is 3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide.
What is the SMILES notation for 3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide?
The canonical SMILES for 3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide is CNC(=O)CCNc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide?
The InChIKey is YFZVQRGUASNMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O/c1-15-9(17)4-5-16-8-3-2-7(6-14)10(12)11(8)13/h2-3,16H,4-5H2,1H3,(H,15,17).
What are the key properties of 3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide?
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide has a molecular weight of 300.13 g/mol, XLogP of 2.01, 4 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-methylpropanamide is sourced from PubChem (CID 107533528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).