4-chloro-2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline

C18H21ClFN3 — CID 58987755

IUPAC4-chloro-2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline
SMILESCCN(/N=C(\C)c1cc(Cl)ccc1N(C)C)c1ccccc1F
InChIInChI=1S/C18H21ClFN3/c1-5-23(18-9-7-6-8-16(18)20)21-13(2)15-12-14(19)10-11-17(15)22(3)4/h6-12H,5H2,1-4H3/b21-13+
InChIKeyBYQCVQLENSLDGH-FYJGNVAPSA-N
MW333.84 g/mol
LogP4.80
Rot. Bonds5

About 4-chloro-2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline

4-chloro-2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline (PubChem CID 58987755) has the molecular formula C18H21ClFN3 and a molecular weight of 333.84 g/mol. Its IUPAC name is 4-chloro-2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-chloro-2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline
PubChem CID58987755
Molecular FormulaC18H21ClFN3
Molecular Weight333.84 g/mol
Exact Mass333.14
IUPAC Name4-chloro-2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline
SMILESCCN(/N=C(\C)c1cc(Cl)ccc1N(C)C)c1ccccc1F
InChIInChI=1S/C18H21ClFN3/c1-5-23(18-9-7-6-8-16(18)20)21-13(2)15-12-14(19)10-11-17(15)22(3)4/h6-12H,5H2,1-4H3/b21-13+
InChIKeyBYQCVQLENSLDGH-FYJGNVAPSA-N
XLogP4.80
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline?
The IUPAC name of 4-chloro-2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline (CID 58987755) is 4-chloro-2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-chloro-2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline?
The canonical SMILES for 4-chloro-2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline is CCN(/N=C(\C)c1cc(Cl)ccc1N(C)C)c1ccccc1F.
What is the InChIKey of 4-chloro-2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline?
The InChIKey is BYQCVQLENSLDGH-FYJGNVAPSA-N. The full InChI is InChI=1S/C18H21ClFN3/c1-5-23(18-9-7-6-8-16(18)20)21-13(2)15-12-14(19)10-11-17(15)22(3)4/h6-12H,5H2,1-4H3/b21-13+.
What are the key properties of 4-chloro-2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline?
4-chloro-2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline has a molecular weight of 333.84 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-N-(N-ethyl-2-fluoroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline is sourced from PubChem (CID 58987755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).