3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid

C15H12Cl2FNO2 — CID 43545183

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(C(=O)O)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H12Cl2FNO2/c1-8(13-11(16)5-6-12(18)14(13)17)19-10-4-2-3-9(7-10)15(20)21/h2-8,19H,1H3,(H,20,21)
InChIKeyHSGSZBFZBBWVPX-UHFFFAOYSA-N
MW328.17 g/mol
LogP5.00
Rot. Bonds4

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid

3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid (PubChem CID 43545183) has the molecular formula C15H12Cl2FNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid
PubChem CID43545183
Molecular FormulaC15H12Cl2FNO2
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(C(=O)O)c1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H12Cl2FNO2/c1-8(13-11(16)5-6-12(18)14(13)17)19-10-4-2-3-9(7-10)15(20)21/h2-8,19H,1H3,(H,20,21)
InChIKeyHSGSZBFZBBWVPX-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

3-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43321836
3,5-dichloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]aniline
CID 43545046
2,6-dichloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]phenol
CID 107679459
3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid
CID 43321862
3-(3-chloro-4-fluoroanilino)benzoic acid
CID 82536192
4-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-fluoroaniline
CID 43716586
3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline
CID 43545032
3-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 43139392
2-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-methylaniline
CID 107631308
4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid
CID 43321605
3-(2,3,4,5,6-pentafluoroanilino)benzoic acid
CID 43238245
3-[1-(2,4-dichlorophenyl)ethylamino]-N-methylbenzamide
CID 43100379

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid (CID 43545183) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid is CC(Nc1cccc(C(=O)O)c1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid?
The InChIKey is HSGSZBFZBBWVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO2/c1-8(13-11(16)5-6-12(18)14(13)17)19-10-4-2-3-9(7-10)15(20)21/h2-8,19H,1H3,(H,20,21).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid?
3-[1-(2,6-dichloro-3-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 3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid is sourced from PubChem (CID 43545183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).