methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate

C11H10BrFN2O2 — CID 103247896

IUPACmethyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
SMILESCOC(=O)C(Br)CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H10BrFN2O2/c1-17-11(16)9(12)6-15-8-2-3-10(13)7(4-8)5-14/h2-4,9,15H,6H2,1H3
InChIKeyRASPOBLRLANKOD-UHFFFAOYSA-N
MW301.12 g/mol
LogP2.05
Rot. Bonds4

About methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate

methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate (PubChem CID 103247896) has the molecular formula C11H10BrFN2O2 and a molecular weight of 301.12 g/mol. Its IUPAC name is methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
PubChem CID103247896
Molecular FormulaC11H10BrFN2O2
Molecular Weight301.12 g/mol
Exact Mass299.99
IUPAC Namemethyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
SMILESCOC(=O)C(Br)CNc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H10BrFN2O2/c1-17-11(16)9(12)6-15-8-2-3-10(13)7(4-8)5-14/h2-4,9,15H,6H2,1H3
InChIKeyRASPOBLRLANKOD-UHFFFAOYSA-N
XLogP2.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(3,4-difluoroanilino)propanoate
CID 103234037
methyl 2-bromo-3-(3-cyano-4-fluorophenyl)propanoate
CID 62393757
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
methyl 2-bromo-3-(4-bromo-3-fluoroanilino)propanoate
CID 103252659
ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate
CID 62316630
ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate
CID 103247889
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
2-bromo-N-(3-cyano-4-fluorophenyl)butanamide
CID 62855843
2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile
CID 55058015
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415
2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile
CID 63899643
(Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid
CID 103247888

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate?
The IUPAC name of methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate (CID 103247896) is methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate is COC(=O)C(Br)CNc1ccc(F)c(C#N)c1.
What is the InChIKey of methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate?
The InChIKey is RASPOBLRLANKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O2/c1-17-11(16)9(12)6-15-8-2-3-10(13)7(4-8)5-14/h2-4,9,15H,6H2,1H3.
What are the key properties of methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate?
methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate has a molecular weight of 301.12 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate is sourced from PubChem (CID 103247896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).