4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid

C12H15BrFNO2 — CID 79701722

IUPAC4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H15BrFNO2/c1-15(4-2-3-12(16)17)8-9-5-10(13)7-11(14)6-9/h5-7H,2-4,8H2,1H3,(H,16,17)
InChIKeyKPLDCSYURDGBMS-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.88
Rot. Bonds6

About 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid

4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid (PubChem CID 79701722) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid
PubChem CID79701722
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H15BrFNO2/c1-15(4-2-3-12(16)17)8-9-5-10(13)7-11(14)6-9/h5-7H,2-4,8H2,1H3,(H,16,17)
InChIKeyKPLDCSYURDGBMS-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid
CID 114454951
4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoic acid
CID 115741272
N'-[(3-bromo-5-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79706521
3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 79701588
3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 65063268
4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068076
4-[(4-fluoro-2-methylphenyl)methyl-methylamino]butanoic acid
CID 65067973
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpropan-1-amine
CID 80666711
2-[(3,5-dibromophenyl)methyl-methylamino]ethanol
CID 107972037
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
CID 115218662
4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
CID 106835028

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid (CID 79701722) is 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid is CN(CCCC(=O)O)Cc1cc(F)cc(Br)c1.
What is the InChIKey of 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid?
The InChIKey is KPLDCSYURDGBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-15(4-2-3-12(16)17)8-9-5-10(13)7-11(14)6-9/h5-7H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid?
4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid has a molecular weight of 304.16 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 79701722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).