2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid

C12H14Cl2FNO2 — CID 122039793

IUPAC2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(F)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2FNO2/c1-2-3-9(12(17)18)16-6-7-4-5-8(15)11(14)10(7)13/h4-5,9,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyHILSTGLOBKCCLU-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.48
Rot. Bonds6

About 2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid

2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid (PubChem CID 122039793) has the molecular formula C12H14Cl2FNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid
PubChem CID122039793
Molecular FormulaC12H14Cl2FNO2
Molecular Weight294.15 g/mol
Exact Mass293.04
IUPAC Name2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(F)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2FNO2/c1-2-3-9(12(17)18)16-6-7-4-5-8(15)11(14)10(7)13/h4-5,9,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyHILSTGLOBKCCLU-UHFFFAOYSA-N
XLogP3.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic 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-[(2,5-dichlorophenyl)methylamino]pentanoic acid
CID 65316981
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]hexanoic acid
CID 120511592
2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid
CID 114848472
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371
2-[[2-(2,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 43630804
(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824
2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid
CID 120509500
2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid
CID 65055420
2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid
CID 43631833
2-[[2-(4-chloroanilino)-2-oxoethyl]amino]pentanoic acid
CID 43631680
2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid
CID 65054790

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid?
The IUPAC name of 2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid (CID 122039793) is 2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid.
What is the SMILES notation for 2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid?
The canonical SMILES for 2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid is CCCC(NCc1ccc(F)c(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid?
The InChIKey is HILSTGLOBKCCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO2/c1-2-3-9(12(17)18)16-6-7-4-5-8(15)11(14)10(7)13/h4-5,9,16H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid?
2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid has a molecular weight of 294.15 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid is sourced from PubChem (CID 122039793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).