2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide

C13H15BrFN3O — CID 107533352

IUPAC2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H15BrFN3O/c1-4-18(8-11(19)17(2)3)10-6-5-9(7-16)12(14)13(10)15/h5-6H,4,8H2,1-3H3
InChIKeyFOHKMCMQCLRRFI-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.37
Rot. Bonds4

About 2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide

2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide (PubChem CID 107533352) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide
PubChem CID107533352
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H15BrFN3O/c1-4-18(8-11(19)17(2)3)10-6-5-9(7-16)12(14)13(10)15/h5-6H,4,8H2,1-3H3
InChIKeyFOHKMCMQCLRRFI-UHFFFAOYSA-N
XLogP2.37
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid
CID 107532805
2-(5-chloro-2-cyano-N-ethylanilino)-N,N-dimethylacetamide
CID 55181966
2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 114233627
methyl 2-(4-cyano-N-ethyl-2,3-difluoroanilino)acetate
CID 107933593
2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide
CID 107276141
2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile
CID 107533563
2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
CID 107534032
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
CID 107533490
2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 107533918
2-[(4-cyanopyridazin-3-yl)-ethylamino]-N,N-dimethylacetamide
CID 80510309
2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile
CID 107537813
2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
CID 107532974

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide?
The IUPAC name of 2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide (CID 107533352) is 2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide?
The canonical SMILES for 2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide is CCN(CC(=O)N(C)C)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide?
The InChIKey is FOHKMCMQCLRRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-4-18(8-11(19)17(2)3)10-6-5-9(7-16)12(14)13(10)15/h5-6H,4,8H2,1-3H3.
What are the key properties of 2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide?
2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide has a molecular weight of 328.19 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide is sourced from PubChem (CID 107533352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).