5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid

C12H14BrF2NO2 — CID 106272427

IUPAC5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid
SMILESNCCCC(Cc1c(F)ccc(Br)c1F)C(=O)O
InChIInChI=1S/C12H14BrF2NO2/c13-9-3-4-10(14)8(11(9)15)6-7(12(17)18)2-1-5-16/h3-4,7H,1-2,5-6,16H2,(H,17,18)
InChIKeyHWJUHQLKTRFRJS-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.71
Rot. Bonds6

About 5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid

5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid (PubChem CID 106272427) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid
PubChem CID106272427
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC Name5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid
SMILESNCCCC(Cc1c(F)ccc(Br)c1F)C(=O)O
InChIInChI=1S/C12H14BrF2NO2/c13-9-3-4-10(14)8(11(9)15)6-7(12(17)18)2-1-5-16/h3-4,7H,1-2,5-6,16H2,(H,17,18)
InChIKeyHWJUHQLKTRFRJS-UHFFFAOYSA-N
XLogP2.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-2,6-difluorophenyl)-2-fluoropropan-1-amine
CID 106273471
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid
CID 114935323
4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid
CID 106273954
5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid
CID 104681226
2-(aminomethyl)-3-(3-bromo-2,6-difluorophenyl)propan-1-ol
CID 106272227
4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid
CID 104680871
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
6-(3-bromo-2,6-difluorophenyl)-2,2-dimethylhexan-3-ol
CID 106273091
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid?
The IUPAC name of 5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid (CID 106272427) is 5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid.
What is the SMILES notation for 5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid?
The canonical SMILES for 5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid is NCCCC(Cc1c(F)ccc(Br)c1F)C(=O)O.
What is the InChIKey of 5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid?
The InChIKey is HWJUHQLKTRFRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c13-9-3-4-10(14)8(11(9)15)6-7(12(17)18)2-1-5-16/h3-4,7H,1-2,5-6,16H2,(H,17,18).
What are the key properties of 5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid?
5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid has a molecular weight of 322.15 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pentanoic acid is sourced from PubChem (CID 106272427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).