[1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate

C15H10ClF2NO2 — CID 2799907

IUPAC[1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate
SMILESCC(=NOC(=O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H10ClF2NO2/c1-9(11-4-7-13(17)14(18)8-11)19-21-15(20)10-2-5-12(16)6-3-10/h2-8H,1H3
InChIKeyNYPDKJJQIWNCFQ-UHFFFAOYSA-N
MW309.70 g/mol
LogP4.20
Rot. Bonds3

About [1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate

[1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate (PubChem CID 2799907) has the molecular formula C15H10ClF2NO2 and a molecular weight of 309.70 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate
PubChem CID2799907
Molecular FormulaC15H10ClF2NO2
Molecular Weight309.70 g/mol
Exact Mass309.04
IUPAC Name[1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate
SMILESCC(=NOC(=O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H10ClF2NO2/c1-9(11-4-7-13(17)14(18)8-11)19-21-15(20)10-2-5-12(16)6-3-10/h2-8H,1H3
InChIKeyNYPDKJJQIWNCFQ-UHFFFAOYSA-N
XLogP4.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate?
The IUPAC name of [1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate (CID 2799907) is [1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate.
What is the SMILES notation for [1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate?
The canonical SMILES for [1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate is CC(=NOC(=O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of [1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate?
The InChIKey is NYPDKJJQIWNCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2NO2/c1-9(11-4-7-13(17)14(18)8-11)19-21-15(20)10-2-5-12(16)6-3-10/h2-8H,1H3.
What are the key properties of [1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate?
[1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate has a molecular weight of 309.70 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)ethylideneamino] 4-chlorobenzoate is sourced from PubChem (CID 2799907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).