(2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate

C17H12Cl2F3NO2 — CID 54202721

IUPAC(2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate
SMILES[H]/N=C(\OC(=O)c1ccccc1C(F)(F)F)c1ccc(Cl)c(CC)c1Cl
InChIInChI=1S/C17H12Cl2F3NO2/c1-2-9-13(18)8-7-11(14(9)19)15(23)25-16(24)10-5-3-4-6-12(10)17(20,21)22/h3-8,23H,2H2,1H3/b23-15-
InChIKeyPQJTVISVNRPSCR-HAHDFKILSA-N
MW390.19 g/mol
LogP5.76
Rot. Bonds3

About (2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate

(2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate (PubChem CID 54202721) has the molecular formula C17H12Cl2F3NO2 and a molecular weight of 390.19 g/mol. Its IUPAC name is (2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate
PubChem CID54202721
Molecular FormulaC17H12Cl2F3NO2
Molecular Weight390.19 g/mol
Exact Mass389.02
IUPAC Name(2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate
SMILES[H]/N=C(\OC(=O)c1ccccc1C(F)(F)F)c1ccc(Cl)c(CC)c1Cl
InChIInChI=1S/C17H12Cl2F3NO2/c1-2-9-13(18)8-7-11(14(9)19)15(23)25-16(24)10-5-3-4-6-12(10)17(20,21)22/h3-8,23H,2H2,1H3/b23-15-
InChIKeyPQJTVISVNRPSCR-HAHDFKILSA-N
XLogP5.76
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.19
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate?
The IUPAC name of (2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate (CID 54202721) is (2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate.
What is the SMILES notation for (2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate?
The canonical SMILES for (2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate is [H]/N=C(\OC(=O)c1ccccc1C(F)(F)F)c1ccc(Cl)c(CC)c1Cl.
What is the InChIKey of (2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate?
The InChIKey is PQJTVISVNRPSCR-HAHDFKILSA-N. The full InChI is InChI=1S/C17H12Cl2F3NO2/c1-2-9-13(18)8-7-11(14(9)19)15(23)25-16(24)10-5-3-4-6-12(10)17(20,21)22/h3-8,23H,2H2,1H3/b23-15-.
What are the key properties of (2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate?
(2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate has a molecular weight of 390.19 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-3-ethylbenzenecarboximidoyl) 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 54202721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).