4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline

C16H16ClFN2O — CID 89246123

IUPAC4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline
SMILESCC/C(=N\OCc1ccc(F)cc1)c1cc(Cl)ccc1N
InChIInChI=1S/C16H16ClFN2O/c1-2-16(14-9-12(17)5-8-15(14)19)20-21-10-11-3-6-13(18)7-4-11/h3-9H,2,10,19H2,1H3/b20-16+
InChIKeyKVXBVNOCGAMIFB-CAPFRKAQSA-N
MW306.77 g/mol
LogP4.39
Rot. Bonds5

About 4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline

4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline (PubChem CID 89246123) has the molecular formula C16H16ClFN2O and a molecular weight of 306.77 g/mol. Its IUPAC name is 4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline
PubChem CID89246123
Molecular FormulaC16H16ClFN2O
Molecular Weight306.77 g/mol
Exact Mass306.09
IUPAC Name4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline
SMILESCC/C(=N\OCc1ccc(F)cc1)c1cc(Cl)ccc1N
InChIInChI=1S/C16H16ClFN2O/c1-2-16(14-9-12(17)5-8-15(14)19)20-21-10-11-3-6-13(18)7-4-11/h3-9H,2,10,19H2,1H3/b20-16+
InChIKeyKVXBVNOCGAMIFB-CAPFRKAQSA-N
XLogP4.39
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline?
The IUPAC name of 4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline (CID 89246123) is 4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline.
What is the SMILES notation for 4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline?
The canonical SMILES for 4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline is CC/C(=N\OCc1ccc(F)cc1)c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline?
The InChIKey is KVXBVNOCGAMIFB-CAPFRKAQSA-N. The full InChI is InChI=1S/C16H16ClFN2O/c1-2-16(14-9-12(17)5-8-15(14)19)20-21-10-11-3-6-13(18)7-4-11/h3-9H,2,10,19H2,1H3/b20-16+.
What are the key properties of 4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline?
4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline has a molecular weight of 306.77 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline is sourced from PubChem (CID 89246123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).