methyl 2-bromo-3-(3,4-difluoroanilino)propanoate

C10H10BrF2NO2 — CID 103234037

IUPACmethyl 2-bromo-3-(3,4-difluoroanilino)propanoate
SMILESCOC(=O)C(Br)CNc1ccc(F)c(F)c1
InChIInChI=1S/C10H10BrF2NO2/c1-16-10(15)7(11)5-14-6-2-3-8(12)9(13)4-6/h2-4,7,14H,5H2,1H3
InChIKeyJGZYNGSCBUTLJC-UHFFFAOYSA-N
MW294.10 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-bromo-3-(3,4-difluoroanilino)propanoate

methyl 2-bromo-3-(3,4-difluoroanilino)propanoate (PubChem CID 103234037) has the molecular formula C10H10BrF2NO2 and a molecular weight of 294.10 g/mol. Its IUPAC name is methyl 2-bromo-3-(3,4-difluoroanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(3,4-difluoroanilino)propanoate
PubChem CID103234037
Molecular FormulaC10H10BrF2NO2
Molecular Weight294.10 g/mol
Exact Mass292.99
IUPAC Namemethyl 2-bromo-3-(3,4-difluoroanilino)propanoate
SMILESCOC(=O)C(Br)CNc1ccc(F)c(F)c1
InChIInChI=1S/C10H10BrF2NO2/c1-16-10(15)7(11)5-14-6-2-3-8(12)9(13)4-6/h2-4,7,14H,5H2,1H3
InChIKeyJGZYNGSCBUTLJC-UHFFFAOYSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(4-bromo-3-fluoroanilino)propanoate
CID 103252659
methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
CID 103247896
methyl 2-bromo-3-(3,4-dichloroanilino)propanoate
CID 103233555
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415
methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate
CID 103252347
methyl 2-bromo-3-(4-ethoxyanilino)propanoate
CID 103231740
methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate
CID 103260461
methyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate
CID 103245977
methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate
CID 103232397
methyl 2-bromo-3-(2,5-dichloroanilino)propanoate
CID 103231418
methyl 3-(3,4-difluoroanilino)propanoate
CID 43365403
methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate
CID 103492375

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(3,4-difluoroanilino)propanoate?
The IUPAC name of methyl 2-bromo-3-(3,4-difluoroanilino)propanoate (CID 103234037) is methyl 2-bromo-3-(3,4-difluoroanilino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(3,4-difluoroanilino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(3,4-difluoroanilino)propanoate is COC(=O)C(Br)CNc1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-bromo-3-(3,4-difluoroanilino)propanoate?
The InChIKey is JGZYNGSCBUTLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO2/c1-16-10(15)7(11)5-14-6-2-3-8(12)9(13)4-6/h2-4,7,14H,5H2,1H3.
What are the key properties of methyl 2-bromo-3-(3,4-difluoroanilino)propanoate?
methyl 2-bromo-3-(3,4-difluoroanilino)propanoate has a molecular weight of 294.10 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(3,4-difluoroanilino)propanoate is sourced from PubChem (CID 103234037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).