2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid

C12H11BrFNO2 — CID 79283008

IUPAC2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFNO2/c1-2-5-15(8-12(16)17)7-9-3-4-10(13)6-11(9)14/h1,3-4,6H,5,7-8H2,(H,16,17)
InChIKeyKHMJPZHVIXVUOF-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.11
Rot. Bonds5

About 2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid

2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid (PubChem CID 79283008) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid
PubChem CID79283008
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFNO2/c1-2-5-15(8-12(16)17)7-9-3-4-10(13)6-11(9)14/h1,3-4,6H,5,7-8H2,(H,16,17)
InChIKeyKHMJPZHVIXVUOF-UHFFFAOYSA-N
XLogP2.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 114382089
2-[(4-fluoro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79282964
2-[carboxymethyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 63645803
2-[(3,5-difluorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 105404684
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
CID 119135294
2-[(5-bromo-3-pyridinyl)methyl-prop-2-ynylamino]acetic acid
CID 104800472
2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283373
2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283516
2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79284326
2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79274704
2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79284823
2-[(3,5-dichlorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283542

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid (CID 79283008) is 2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid?
The InChIKey is KHMJPZHVIXVUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c1-2-5-15(8-12(16)17)7-9-3-4-10(13)6-11(9)14/h1,3-4,6H,5,7-8H2,(H,16,17).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid?
2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid has a molecular weight of 300.13 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).