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

C10H11BrFNO2 — CID 43365372

IUPACmethyl 3-(4-bromo-2-fluoroanilino)propanoate
SMILESCOC(=O)CCNc1ccc(Br)cc1F
InChIInChI=1S/C10H11BrFNO2/c1-15-10(14)4-5-13-9-3-2-7(11)6-8(9)12/h2-3,6,13H,4-5H2,1H3
InChIKeyHRTDWVYXNYTJID-UHFFFAOYSA-N
MW276.11 g/mol
LogP2.56
Rot. Bonds4

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

methyl 3-(4-bromo-2-fluoroanilino)propanoate (PubChem CID 43365372) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is methyl 3-(4-bromo-2-fluoroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-2-fluoroanilino)propanoate
PubChem CID43365372
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Namemethyl 3-(4-bromo-2-fluoroanilino)propanoate
SMILESCOC(=O)CCNc1ccc(Br)cc1F
InChIInChI=1S/C10H11BrFNO2/c1-15-10(14)4-5-13-9-3-2-7(11)6-8(9)12/h2-3,6,13H,4-5H2,1H3
InChIKeyHRTDWVYXNYTJID-UHFFFAOYSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-[(3-bromophenyl)amino]propanoate
CID 5014346
Bromamid
CID 68839
N-Phenyl-beta-alanine methyl ester
CID 89103
Ethyl (4-bromo-2-fluorophenyl)carbamate
CID 2166334
4-Bromo-N-ethyl-2-fluorobenzenamine
CID 28446637
Ethyl [(4-bromophenyl)amino]acetate
CID 302643
Ethyl 2-((3-bromophenyl)amino)acetate
CID 302657
4-Bromo-N-ethyl-2-fluoroaniline hydrochloride
CID 53216870
4-bromo-2-fluoro-N-hexylaniline
CID 28877114
methyl N-(4-bromophenyl)glycinate
CID 974071
2-[(4-Bromophenyl)amino]acetic acid
CID 6917281
beta-Alanine, N-phenyl-, ethyl ester
CID 10910393

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-2-fluoroanilino)propanoate?
The IUPAC name of methyl 3-(4-bromo-2-fluoroanilino)propanoate (CID 43365372) is methyl 3-(4-bromo-2-fluoroanilino)propanoate.
What is the SMILES notation for methyl 3-(4-bromo-2-fluoroanilino)propanoate?
The canonical SMILES for methyl 3-(4-bromo-2-fluoroanilino)propanoate is COC(=O)CCNc1ccc(Br)cc1F.
What is the InChIKey of methyl 3-(4-bromo-2-fluoroanilino)propanoate?
The InChIKey is HRTDWVYXNYTJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c1-15-10(14)4-5-13-9-3-2-7(11)6-8(9)12/h2-3,6,13H,4-5H2,1H3.
What are the key properties of methyl 3-(4-bromo-2-fluoroanilino)propanoate?
methyl 3-(4-bromo-2-fluoroanilino)propanoate has a molecular weight of 276.11 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-2-fluoroanilino)propanoate is sourced from PubChem (CID 43365372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).