3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea

C12H14BrFN4O — CID 107533953

IUPAC3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H14BrFN4O/c1-18(2)12(19)17-6-5-16-9-4-3-8(7-15)10(13)11(9)14/h3-4,16H,5-6H2,1-2H3,(H,17,19)
InChIKeyBTUMENSPAIBJLY-UHFFFAOYSA-N
MW329.17 g/mol
LogP2.14
Rot. Bonds4

About 3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea

3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea (PubChem CID 107533953) has the molecular formula C12H14BrFN4O and a molecular weight of 329.17 g/mol. Its IUPAC name is 3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea
PubChem CID107533953
Molecular FormulaC12H14BrFN4O
Molecular Weight329.17 g/mol
Exact Mass328.03
IUPAC Name3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H14BrFN4O/c1-18(2)12(19)17-6-5-16-9-4-3-8(7-15)10(13)11(9)14/h3-4,16H,5-6H2,1-2H3,(H,17,19)
InChIKeyBTUMENSPAIBJLY-UHFFFAOYSA-N
XLogP2.14
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide
CID 107533532
2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide
CID 107533252
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 107533545
3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea
CID 83111545
2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid
CID 107532788
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
CID 107534022
2-(4-cyano-2,3-difluoroanilino)ethylurea
CID 107934087
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
CID 106213525

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea (CID 107533953) is 3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea?
The InChIKey is BTUMENSPAIBJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4O/c1-18(2)12(19)17-6-5-16-9-4-3-8(7-15)10(13)11(9)14/h3-4,16H,5-6H2,1-2H3,(H,17,19).
What are the key properties of 3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea?
3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea has a molecular weight of 329.17 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 107533953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).