2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid

C12H14BrF2NO2 — CID 106264703

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H14BrF2NO2/c1-2-5-16(7-11(17)18)6-8-10(14)4-3-9(13)12(8)15/h3-4H,2,5-7H2,1H3,(H,17,18)
InChIKeyAYTQAZNXVKFOBV-UHFFFAOYSA-N
MW322.15 g/mol
LogP3.02
Rot. Bonds6

About 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid

2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid (PubChem CID 106264703) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
PubChem CID106264703
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H14BrF2NO2/c1-2-5-16(7-11(17)18)6-8-10(14)4-3-9(13)12(8)15/h3-4H,2,5-7H2,1H3,(H,17,18)
InChIKeyAYTQAZNXVKFOBV-UHFFFAOYSA-N
XLogP3.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 114165830
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol
CID 106268665
2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide
CID 106268829
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine
CID 106268403
2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide
CID 106268754
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 106269278
2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid
CID 122040276
4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 106264697
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methoxyethanamine
CID 106268683
2-[(3-fluoro-4-methylphenyl)methyl-propylamino]acetic acid
CID 65064590
2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid
CID 105403617
2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 55246136

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid (CID 106264703) is 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid?
The InChIKey is AYTQAZNXVKFOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c1-2-5-16(7-11(17)18)6-8-10(14)4-3-9(13)12(8)15/h3-4H,2,5-7H2,1H3,(H,17,18).
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid?
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid has a molecular weight of 322.15 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid is sourced from PubChem (CID 106264703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).