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

C11H11BrFN3O — CID 107533252

IUPAC2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide
SMILESCCNC(=O)CNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H11BrFN3O/c1-2-15-9(17)6-16-8-4-3-7(5-14)10(12)11(8)13/h3-4,16H,2,6H2,1H3,(H,15,17)
InChIKeyRXDDWYARFIJEPL-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.01
Rot. Bonds4

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

2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide (PubChem CID 107533252) has the molecular formula C11H11BrFN3O and a molecular weight of 300.13 g/mol. Its IUPAC name is 2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide.

Molecular Properties

Compound Name2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide
PubChem CID107533252
Molecular FormulaC11H11BrFN3O
Molecular Weight300.13 g/mol
Exact Mass299.01
IUPAC Name2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide
SMILESCCNC(=O)CNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H11BrFN3O/c1-2-15-9(17)6-16-8-4-3-7(5-14)10(12)11(8)13/h3-4,16H,2,6H2,1H3,(H,15,17)
InChIKeyRXDDWYARFIJEPL-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

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
3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide
CID 107533532
2-(5-bromo-2-cyanoanilino)-N-ethylacetamide
CID 114901468
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 107533953
2-(5-chloro-2-cyanoanilino)-N-ethylacetamide
CID 63081915
2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile
CID 107537406
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
ethyl 2-(4-cyano-2,3-difluoroanilino)acetate
CID 107933408
2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile
CID 107533023

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide?
The IUPAC name of 2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide (CID 107533252) is 2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide.
What is the SMILES notation for 2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide?
The canonical SMILES for 2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide is CCNC(=O)CNc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide?
The InChIKey is RXDDWYARFIJEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O/c1-2-15-9(17)6-16-8-4-3-7(5-14)10(12)11(8)13/h3-4,16H,2,6H2,1H3,(H,15,17).
What are the key properties of 2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide?
2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide 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 2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide is sourced from PubChem (CID 107533252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).