2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid

C12H10BrFN2O2 — CID 107532923

IUPAC2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid
SMILESC=CCC(Nc1ccc(C#N)c(Br)c1F)C(=O)O
InChIInChI=1S/C12H10BrFN2O2/c1-2-3-9(12(17)18)16-8-5-4-7(6-15)10(13)11(8)14/h2,4-5,9,16H,1,3H2,(H,17,18)
InChIKeyMBQFUQUPUVVCES-UHFFFAOYSA-N
MW313.13 g/mol
LogP2.90
Rot. Bonds5

About 2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid

2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid (PubChem CID 107532923) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid.

Molecular Properties

Compound Name2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid
PubChem CID107532923
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid
SMILESC=CCC(Nc1ccc(C#N)c(Br)c1F)C(=O)O
InChIInChI=1S/C12H10BrFN2O2/c1-2-3-9(12(17)18)16-8-5-4-7(6-15)10(13)11(8)14/h2,4-5,9,16H,1,3H2,(H,17,18)
InChIKeyMBQFUQUPUVVCES-UHFFFAOYSA-N
XLogP2.90
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid
CID 107532933
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
CID 107534022
2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide
CID 107533252
2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile
CID 107533581
2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid
CID 107532788
4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile
CID 107537696
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
CID 130776363
2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile
CID 107533575
2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
CID 107849539
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
2-(4-bromo-2-cyanoanilino)-3-methoxypropanoic acid
CID 114890227

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid?
The IUPAC name of 2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid (CID 107532923) is 2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid.
What is the SMILES notation for 2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid?
The canonical SMILES for 2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid is C=CCC(Nc1ccc(C#N)c(Br)c1F)C(=O)O.
What is the InChIKey of 2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid?
The InChIKey is MBQFUQUPUVVCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-2-3-9(12(17)18)16-8-5-4-7(6-15)10(13)11(8)14/h2,4-5,9,16H,1,3H2,(H,17,18).
What are the key properties of 2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid?
2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid has a molecular weight of 313.13 g/mol, XLogP of 2.90, 5 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)pent-4-enoic acid is sourced from PubChem (CID 107532923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).