1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one

C19H19Cl2FN2O — CID 157493135

IUPAC1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)/C(CNc1cccc(Cl)c1)=N/c1ccc(Cl)cc1F
InChIInChI=1S/C19H19Cl2FN2O/c1-19(2,3)18(25)17(11-23-14-6-4-5-12(20)9-14)24-16-8-7-13(21)10-15(16)22/h4-10,23H,11H2,1-3H3/b24-17+
InChIKeyDSHMWBDKMCOKIN-JJIBRWJFSA-N
MW381.28 g/mol
LogP5.93
Rot. Bonds5

About 1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one

1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one (PubChem CID 157493135) has the molecular formula C19H19Cl2FN2O and a molecular weight of 381.28 g/mol. Its IUPAC name is 1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one
PubChem CID157493135
Molecular FormulaC19H19Cl2FN2O
Molecular Weight381.28 g/mol
Exact Mass380.09
IUPAC Name1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)/C(CNc1cccc(Cl)c1)=N/c1ccc(Cl)cc1F
InChIInChI=1S/C19H19Cl2FN2O/c1-19(2,3)18(25)17(11-23-14-6-4-5-12(20)9-14)24-16-8-7-13(21)10-15(16)22/h4-10,23H,11H2,1-3H3/b24-17+
InChIKeyDSHMWBDKMCOKIN-JJIBRWJFSA-N
XLogP5.93
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.28
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one (CID 157493135) is 1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)/C(CNc1cccc(Cl)c1)=N/c1ccc(Cl)cc1F.
What is the InChIKey of 1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one?
The InChIKey is DSHMWBDKMCOKIN-JJIBRWJFSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O/c1-19(2,3)18(25)17(11-23-14-6-4-5-12(20)9-14)24-16-8-7-13(21)10-15(16)22/h4-10,23H,11H2,1-3H3/b24-17+.
What are the key properties of 1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one?
1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one has a molecular weight of 381.28 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)-2-(4-chloro-2-fluorophenyl)imino-4,4-dimethylpentan-3-one is sourced from PubChem (CID 157493135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).