4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline

C17H19ClFN3 — CID 89327038

IUPAC4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline
SMILESC/C(=N\N(c1ccc(F)cc1)C(C)C)c1cc(Cl)ccc1N
InChIInChI=1S/C17H19ClFN3/c1-11(2)22(15-7-5-14(19)6-8-15)21-12(3)16-10-13(18)4-9-17(16)20/h4-11H,20H2,1-3H3/b21-12+
InChIKeyMPOIZGGEZLXFLH-CIAFOILYSA-N
MW319.81 g/mol
LogP4.70
Rot. Bonds4

About 4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline

4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline (PubChem CID 89327038) has the molecular formula C17H19ClFN3 and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline
PubChem CID89327038
Molecular FormulaC17H19ClFN3
Molecular Weight319.81 g/mol
Exact Mass319.13
IUPAC Name4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline
SMILESC/C(=N\N(c1ccc(F)cc1)C(C)C)c1cc(Cl)ccc1N
InChIInChI=1S/C17H19ClFN3/c1-11(2)22(15-7-5-14(19)6-8-15)21-12(3)16-10-13(18)4-9-17(16)20/h4-11H,20H2,1-3H3/b21-12+
InChIKeyMPOIZGGEZLXFLH-CIAFOILYSA-N
XLogP4.70
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 54.70
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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Related Compounds

N-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3,4-dichloro-N-propan-2-ylaniline
CID 89327166
2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline
CID 89329267
4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 91306521
4-chloro-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline
CID 89327073
2-[(E)-N-(4-chloro-N-methylanilino)-C-methylcarbonimidoyl]-4-methylaniline
CID 89329226
N-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-2,3-dichloro-N-methylaniline
CID 89327170
4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline
CID 89327189
N-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-4-chloro-N-methylbenzamide
CID 89326911
4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline
CID 89327036
2-amino-5-chloro-N-(4-fluorophenyl)benzamide
CID 6481536
N-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-N-methylquinolin-2-amine
CID 89327099
5-chloro-2-fluoro-N-(4-fluorophenyl)-N-methylbenzamide
CID 61061330

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline?
The IUPAC name of 4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline (CID 89327038) is 4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline.
What is the SMILES notation for 4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline?
The canonical SMILES for 4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline is C/C(=N\N(c1ccc(F)cc1)C(C)C)c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline?
The InChIKey is MPOIZGGEZLXFLH-CIAFOILYSA-N. The full InChI is InChI=1S/C17H19ClFN3/c1-11(2)22(15-7-5-14(19)6-8-15)21-12(3)16-10-13(18)4-9-17(16)20/h4-11H,20H2,1-3H3/b21-12+.
What are the key properties of 4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline?
4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline has a molecular weight of 319.81 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline is sourced from PubChem (CID 89327038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).