2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid

C11H8Cl2F4N2O5 — CID 166393064

IUPAC2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESNc1c(Cl)c(F)cc(C(=O)NCC(=O)O)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C9H7Cl2FN2O3.C2HF3O2/c10-6-3(9(17)14-2-5(15)16)1-4(12)7(11)8(6)13;3-2(4,5)1(6)7/h1H,2,13H2,(H,14,17)(H,15,16);(H,6,7)
InChIKeyKGPMQXSUADCPTD-UHFFFAOYSA-N
MW395.09 g/mol
LogP2.16
Rot. Bonds3

About 2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid

2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 166393064) has the molecular formula C11H8Cl2F4N2O5 and a molecular weight of 395.09 g/mol. Its IUPAC name is 2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID166393064
Molecular FormulaC11H8Cl2F4N2O5
Molecular Weight395.09 g/mol
Exact Mass393.97
IUPAC Name2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESNc1c(Cl)c(F)cc(C(=O)NCC(=O)O)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C9H7Cl2FN2O3.C2HF3O2/c10-6-3(9(17)14-2-5(15)16)1-4(12)7(11)8(6)13;3-2(4,5)1(6)7/h1H,2,13H2,(H,14,17)(H,15,16);(H,6,7)
InChIKeyKGPMQXSUADCPTD-UHFFFAOYSA-N
XLogP2.16
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid (CID 166393064) is 2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid is Nc1c(Cl)c(F)cc(C(=O)NCC(=O)O)c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KGPMQXSUADCPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2FN2O3.C2HF3O2/c10-6-3(9(17)14-2-5(15)16)1-4(12)7(11)8(6)13;3-2(4,5)1(6)7/h1H,2,13H2,(H,14,17)(H,15,16);(H,6,7).
What are the key properties of 2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid?
2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 395.09 g/mol, XLogP of 2.16, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2,4-dichloro-5-fluorobenzoyl)amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166393064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).