methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate

C12H15BrFNO2 — CID 103245889

IUPACmethyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate
SMILESCOC(=O)C(Br)CNC(C)c1cccc(F)c1
InChIInChI=1S/C12H15BrFNO2/c1-8(9-4-3-5-10(14)6-9)15-7-11(13)12(16)17-2/h3-6,8,11,15H,7H2,1-2H3
InChIKeyYWJSAKXCTOJRHZ-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.41
Rot. Bonds5

About methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate

methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate (PubChem CID 103245889) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate
PubChem CID103245889
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Namemethyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate
SMILESCOC(=O)C(Br)CNC(C)c1cccc(F)c1
InChIInChI=1S/C12H15BrFNO2/c1-8(9-4-3-5-10(14)6-9)15-7-11(13)12(16)17-2/h3-6,8,11,15H,7H2,1-2H3
InChIKeyYWJSAKXCTOJRHZ-UHFFFAOYSA-N
XLogP2.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.41
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

(2R)-1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 93081927
3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanoic acid
CID 81351937
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103258732
methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate
CID 113292653
methyl 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoate
CID 28682924
methyl 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylbutanoate
CID 81365512
1-[1-(3-fluorophenyl)ethylamino]-3-(2-methoxyethoxy)propan-2-ol
CID 106989658
butyl 2-[1-(3-fluorophenyl)ethylamino]acetate
CID 60680451
2-[1-(3-fluorophenyl)ethylamino]-N-(3-methylbutan-2-yl)acetamide
CID 60694421
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
methyl 2-bromo-3-(1-thiophen-3-ylethylamino)propanoate
CID 103249721

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate (CID 103245889) is methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate is COC(=O)C(Br)CNC(C)c1cccc(F)c1.
What is the InChIKey of methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate?
The InChIKey is YWJSAKXCTOJRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-8(9-4-3-5-10(14)6-9)15-7-11(13)12(16)17-2/h3-6,8,11,15H,7H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate?
methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate has a molecular weight of 304.16 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate is sourced from PubChem (CID 103245889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).