2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid

C15H12Cl2FNO2 — CID 63537644

IUPAC2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2FNO2/c16-10-5-4-9(12(17)8-10)6-7-19-14-11(15(20)21)2-1-3-13(14)18/h1-5,8,19H,6-7H2,(H,20,21)
InChIKeyTVYOXABTQWHETC-UHFFFAOYSA-N
MW328.17 g/mol
LogP4.49
Rot. Bonds5

About 2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid

2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid (PubChem CID 63537644) has the molecular formula C15H12Cl2FNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid
PubChem CID63537644
Molecular FormulaC15H12Cl2FNO2
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2FNO2/c16-10-5-4-9(12(17)8-10)6-7-19-14-11(15(20)21)2-1-3-13(14)18/h1-5,8,19H,6-7H2,(H,20,21)
InChIKeyTVYOXABTQWHETC-UHFFFAOYSA-N
XLogP4.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,6-difluoroanilino)acetamide
CID 109007030
3-fluoro-2-(2-phenylethylamino)benzoic acid
CID 62650969
2-[(3-chloro-4-fluorophenyl)methylamino]-3-fluorobenzoic acid
CID 62649558
5-amino-2-[2-(2,4-dichlorophenyl)ethylamino]benzoic acid
CID 60988922
3-fluoro-2-(4-hydroxybutylamino)benzoic acid
CID 106842392
N-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-2-fluorobenzamide
CID 4845951
N-[2-(2,4-dichlorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 2713418
2-(chloroamino)-3-fluorobenzoic acid
CID 139823776
N-[2-(2,4-dichlorophenyl)ethyl]-2,6-dihydroxybenzamide
CID 103890168
2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 2547735
3-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 114175610
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515179

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid (CID 63537644) is 2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid is O=C(O)c1cccc(F)c1NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid?
The InChIKey is TVYOXABTQWHETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO2/c16-10-5-4-9(12(17)8-10)6-7-19-14-11(15(20)21)2-1-3-13(14)18/h1-5,8,19H,6-7H2,(H,20,21).
What are the key properties of 2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid?
2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid has a molecular weight of 328.17 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)ethylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 63537644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).