ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate

C13H17BrFNO2 — CID 62012793

IUPACethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-3-18-13(17)6-7-16(2)9-10-8-11(14)4-5-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyCAVYPTIITBWGFS-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.97
Rot. Bonds6

About ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate

ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate (PubChem CID 62012793) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate
PubChem CID62012793
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Nameethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-3-18-13(17)6-7-16(2)9-10-8-11(14)4-5-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyCAVYPTIITBWGFS-UHFFFAOYSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 764039
Cambridge id 5420833
CID 782384
Methyl 3-{[(3-bromophenyl)methyl]amino}propanoate hydrochloride
CID 75525896
3-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N,N-dimethylpropanamide
CID 53570206
(2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid
CID 164631994
Ethyl 3-[benzyl(methyl)amino]-2-fluoropropanoate
CID 57709556
Ethyl 1-(4-bromo-3-fluorobenzyl)azetidine-3-carboxylate
CID 58415312
Methyl 1-(4-bromo-3-fluorobenzyl)azetidine-3-carboxylate
CID 59651823
Methyl 1-(4-bromo-2-fluorobenzyl)piperidine-4-carboxylate
CID 60645221
Ethyl 3-(4-bromo-2-fluorobenzylamino)propanoate
CID 61963675
Ethyl 3-[Benzyl(methyl)amino]-2,2-difluoropropanoate
CID 71202447
Methyl 3-({[3-bromo-5-(trifluoromethyl)phenyl]methyl}(oxan-4-yl)amino)propanoate
CID 75496983

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate (CID 62012793) is ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate is CCOC(=O)CCN(C)Cc1cc(Br)ccc1F.
What is the InChIKey of ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate?
The InChIKey is CAVYPTIITBWGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-3-18-13(17)6-7-16(2)9-10-8-11(14)4-5-12(10)15/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate?
ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate has a molecular weight of 318.19 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 62012793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).