4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid

C12H14Cl2FNO2 — CID 60782893

IUPAC4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid
SMILESCC(NCCCC(=O)O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2FNO2/c1-7(16-4-2-3-12(17)18)8-5-11(15)10(14)6-9(8)13/h5-7,16H,2-4H2,1H3,(H,17,18)
InChIKeyIHSZLNVBZSGBED-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.65
Rot. Bonds6

About 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid

4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid (PubChem CID 60782893) has the molecular formula C12H14Cl2FNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid
PubChem CID60782893
Molecular FormulaC12H14Cl2FNO2
Molecular Weight294.15 g/mol
Exact Mass293.04
IUPAC Name4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid
SMILESCC(NCCCC(=O)O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2FNO2/c1-7(16-4-2-3-12(17)18)8-5-11(15)10(14)6-9(8)13/h5-7,16H,2-4H2,1H3,(H,17,18)
InChIKeyIHSZLNVBZSGBED-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]pentanamide
CID 103529766
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butan-1-ol
CID 106840626
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]octan-1-amine
CID 115566984
N-[2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115706405
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119686394
methyl 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]acetate
CID 43228865
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
CID 43771248
2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methylpropyl)acetamide
CID 9377861
2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8639848
3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methylpropan-1-ol
CID 65032240
2-[[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]acetamide
CID 8639839
tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate
CID 9187263

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid?
The IUPAC name of 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid (CID 60782893) is 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid.
What is the SMILES notation for 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid?
The canonical SMILES for 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid is CC(NCCCC(=O)O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid?
The InChIKey is IHSZLNVBZSGBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO2/c1-7(16-4-2-3-12(17)18)8-5-11(15)10(14)6-9(8)13/h5-7,16H,2-4H2,1H3,(H,17,18).
What are the key properties of 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid?
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid has a molecular weight of 294.15 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid is sourced from PubChem (CID 60782893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).