2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline

C18H22FN3 — CID 89329267

IUPAC2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline
SMILESC/C(=N\N(c1cccc(F)c1)C(C)C)c1cc(C)ccc1N
InChIInChI=1S/C18H22FN3/c1-12(2)22(16-7-5-6-15(19)11-16)21-14(4)17-10-13(3)8-9-18(17)20/h5-12H,20H2,1-4H3/b21-14+
InChIKeyYNUJUXOZLVKYSJ-KGENOOAVSA-N
MW299.39 g/mol
LogP4.36
Rot. Bonds4

About 2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline

2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline (PubChem CID 89329267) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline
PubChem CID89329267
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline
SMILESC/C(=N\N(c1cccc(F)c1)C(C)C)c1cc(C)ccc1N
InChIInChI=1S/C18H22FN3/c1-12(2)22(16-7-5-6-15(19)11-16)21-14(4)17-10-13(3)8-9-18(17)20/h5-12H,20H2,1-4H3/b21-14+
InChIKeyYNUJUXOZLVKYSJ-KGENOOAVSA-N
XLogP4.36
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.36
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 2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
The IUPAC name of 2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline (CID 89329267) is 2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline.
What is the SMILES notation for 2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
The canonical SMILES for 2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline is C/C(=N\N(c1cccc(F)c1)C(C)C)c1cc(C)ccc1N.
What is the InChIKey of 2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
The InChIKey is YNUJUXOZLVKYSJ-KGENOOAVSA-N. The full InChI is InChI=1S/C18H22FN3/c1-12(2)22(16-7-5-6-15(19)11-16)21-14(4)17-10-13(3)8-9-18(17)20/h5-12H,20H2,1-4H3/b21-14+.
What are the key properties of 2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline has a molecular weight of 299.39 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline is sourced from PubChem (CID 89329267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).