3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline

C21H14F3N3 — CID 137226381

IUPAC3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline
SMILESFc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C21H14F3N3/c22-14-7-5-13(6-8-14)21-19(18-3-1-2-4-20(18)26-21)12-25-27-17-10-15(23)9-16(24)11-17/h1-12,26-27H/b25-12+
InChIKeyDRYHEUYDHYLROR-BRJLIKDPSA-N
MW365.36 g/mol
LogP5.70
Rot. Bonds4

About 3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline

3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline (PubChem CID 137226381) has the molecular formula C21H14F3N3 and a molecular weight of 365.36 g/mol. Its IUPAC name is 3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline.

Molecular Properties

Compound Name3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline
PubChem CID137226381
Molecular FormulaC21H14F3N3
Molecular Weight365.36 g/mol
Exact Mass365.11
IUPAC Name3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline
SMILESFc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C21H14F3N3/c22-14-7-5-13(6-8-14)21-19(18-3-1-2-4-20(18)26-21)12-25-27-17-10-15(23)9-16(24)11-17/h1-12,26-27H/b25-12+
InChIKeyDRYHEUYDHYLROR-BRJLIKDPSA-N
XLogP5.70
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.36
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline?
The IUPAC name of 3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline (CID 137226381) is 3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline.
What is the SMILES notation for 3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline?
The canonical SMILES for 3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline is Fc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline?
The InChIKey is DRYHEUYDHYLROR-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H14F3N3/c22-14-7-5-13(6-8-14)21-19(18-3-1-2-4-20(18)26-21)12-25-27-17-10-15(23)9-16(24)11-17/h1-12,26-27H/b25-12+.
What are the key properties of 3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline?
3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline has a molecular weight of 365.36 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline is sourced from PubChem (CID 137226381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).