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

C13H17BrFNO2 — CID 79391422

IUPACmethyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-8(13(17)18-3)9(2)16-7-10-6-11(14)4-5-12(10)15/h4-6,8-9,16H,7H2,1-3H3
InChIKeyYCMPTAKOYZWRLH-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.88
Rot. Bonds5

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

methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate (PubChem CID 79391422) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate
PubChem CID79391422
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Namemethyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-8(13(17)18-3)9(2)16-7-10-6-11(14)4-5-12(10)15/h4-6,8-9,16H,7H2,1-3H3
InChIKeyYCMPTAKOYZWRLH-UHFFFAOYSA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate
CID 79391756
methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate
CID 79391097
methyl 3-[(2-bromophenyl)methylamino]-2-methylbutanoate
CID 79392282
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-2-methoxypropanamide
CID 106112585
3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutan-2-ol
CID 62816209
4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
CID 107452710
N-[(5-bromo-2-fluorophenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271161
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3-methylbutanamide
CID 61298886
methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 43230998
1-(5-bromo-2-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 82964766
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639897
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine
CID 83186890

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate?
The IUPAC name of methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate (CID 79391422) is methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate is COC(=O)C(C)C(C)NCc1cc(Br)ccc1F.
What is the InChIKey of methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate?
The InChIKey is YCMPTAKOYZWRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-8(13(17)18-3)9(2)16-7-10-6-11(14)4-5-12(10)15/h4-6,8-9,16H,7H2,1-3H3.
What are the key properties of methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate?
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate has a molecular weight of 318.19 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate is sourced from PubChem (CID 79391422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).