5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid

C12H15BrFNO3 — CID 103394885

IUPAC5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid
SMILESCOc1cc(F)c(Br)cc1C(N)CCCC(=O)O
InChIInChI=1S/C12H15BrFNO3/c1-18-11-6-9(14)8(13)5-7(11)10(15)3-2-4-12(16)17/h5-6,10H,2-4,15H2,1H3,(H,16,17)
InChIKeyOBYJHQUIFQCEMN-UHFFFAOYSA-N
MW320.16 g/mol
LogP2.85
Rot. Bonds6

About 5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid

5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid (PubChem CID 103394885) has the molecular formula C12H15BrFNO3 and a molecular weight of 320.16 g/mol. Its IUPAC name is 5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid
PubChem CID103394885
Molecular FormulaC12H15BrFNO3
Molecular Weight320.16 g/mol
Exact Mass319.02
IUPAC Name5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid
SMILESCOc1cc(F)c(Br)cc1C(N)CCCC(=O)O
InChIInChI=1S/C12H15BrFNO3/c1-18-11-6-9(14)8(13)5-7(11)10(15)3-2-4-12(16)17/h5-6,10H,2-4,15H2,1H3,(H,16,17)
InChIKeyOBYJHQUIFQCEMN-UHFFFAOYSA-N
XLogP2.85
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-4-fluoro-2-methoxyphenyl)pentan-1-amine
CID 103394326
4-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid
CID 103394271
1-(5-bromo-4-fluoro-2-methoxyphenyl)nonan-1-amine
CID 103394461
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
5-amino-5-(2-fluoro-4-methoxyphenyl)pentanoic acid
CID 43561605
methyl 5-amino-5-(5-bromo-2-methoxy-4-methylphenyl)pentanoate
CID 65434125
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
6-amino-6-(5-bromo-2-methoxy-4-methylphenyl)hexanamide
CID 65433741
6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid
CID 43447011
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-cyclopropylethanamine
CID 103394387
4-amino-4-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143
5-amino-5-(3-bromo-4-fluorophenyl)pentanoic acid
CID 79736889

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid?
The IUPAC name of 5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid (CID 103394885) is 5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid.
What is the SMILES notation for 5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid?
The canonical SMILES for 5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid is COc1cc(F)c(Br)cc1C(N)CCCC(=O)O.
What is the InChIKey of 5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid?
The InChIKey is OBYJHQUIFQCEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3/c1-18-11-6-9(14)8(13)5-7(11)10(15)3-2-4-12(16)17/h5-6,10H,2-4,15H2,1H3,(H,16,17).
What are the key properties of 5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid?
5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid has a molecular weight of 320.16 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid is sourced from PubChem (CID 103394885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).