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

C15H12Cl2FNO2 — CID 43774350

IUPAC4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2FNO2/c1-8(11-6-14(18)13(17)7-12(11)16)19-10-4-2-9(3-5-10)15(20)21/h2-8,19H,1H3,(H,20,21)
InChIKeyUZTDZDJZHNIMSL-UHFFFAOYSA-N
MW328.17 g/mol
LogP5.00
Rot. Bonds4

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

4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid (PubChem CID 43774350) has the molecular formula C15H12Cl2FNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid
PubChem CID43774350
Molecular FormulaC15H12Cl2FNO2
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2FNO2/c1-8(11-6-14(18)13(17)7-12(11)16)19-10-4-2-9(3-5-10)15(20)21/h2-8,19H,1H3,(H,20,21)
InChIKeyUZTDZDJZHNIMSL-UHFFFAOYSA-N
XLogP5.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.17
LogP ≤ 55.00
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

4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]phenol
CID 43790398
4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid
CID 43321605
2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile
CID 43775118
4-[1-(2-fluoro-4-methoxyphenyl)ethylamino]benzoic acid
CID 43774339
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide
CID 112819236
4-[[(1S)-1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethyl]amino]benzoic acid
CID 178097653
3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline
CID 43762868
4-[1-(2-chloro-4-fluorophenyl)ethylamino]-N-methylbenzamide
CID 43781065
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1H-indol-5-amine
CID 43768672
4-[1-(2,4-dibromophenyl)ethylamino]benzoic acid
CID 60781692
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-methoxyaniline
CID 43765572
N-(4-acetamidophenyl)-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377778

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid?
The IUPAC name of 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid (CID 43774350) is 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid?
The canonical SMILES for 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid is CC(Nc1ccc(C(=O)O)cc1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid?
The InChIKey is UZTDZDJZHNIMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO2/c1-8(11-6-14(18)13(17)7-12(11)16)19-10-4-2-9(3-5-10)15(20)21/h2-8,19H,1H3,(H,20,21).
What are the key properties of 4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid?
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid has a molecular weight of 328.17 g/mol, XLogP of 5.00, 4 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]benzoic acid is sourced from PubChem (CID 43774350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).