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

C12H15BrFNO2 — CID 62010694

IUPACmethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO2/c1-15(6-5-12(16)17-2)8-9-7-10(13)3-4-11(9)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyAQKHJJVZWYGDMH-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.58
Rot. Bonds5

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

methyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate (PubChem CID 62010694) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate
PubChem CID62010694
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Namemethyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO2/c1-15(6-5-12(16)17-2)8-9-7-10(13)3-4-11(9)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyAQKHJJVZWYGDMH-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-[(3-bromo-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 764039
Methyl 3-{[(3-bromophenyl)methyl]amino}propanoate hydrochloride
CID 75525896
3-[(4-Bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436043
(2S)-3-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-hydroxy-2-methylpropanoic acid
CID 164631994
N-[(3-bromo-4-fluorophenyl)methyl]-N-methylacetamide
CID 22660903
2,2-difluoro-3-[methyl(phenylmethyl)amino]Propanoic acid methyl ester
CID 57709543
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
(3-Bromo-4-fluorophenyl)methyl-tert-butylcarbamic acid
CID 67005596

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate (CID 62010694) is methyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate is COC(=O)CCN(C)Cc1cc(Br)ccc1F.
What is the InChIKey of methyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate?
The InChIKey is AQKHJJVZWYGDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-15(6-5-12(16)17-2)8-9-7-10(13)3-4-11(9)14/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of methyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate?
methyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate has a molecular weight of 304.16 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-fluorophenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 62010694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).