2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline

C16H17FN2O3 — CID 164513023

IUPAC2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
SMILESCOC1=CC(=CC(=C1OC)OC)/C=N/NC2=CC=CC=C2F
InChIInChI=1S/C16H17FN2O3/c1-20-14-8-11(9-15(21-2)16(14)22-3)10-18-19-13-7-5-4-6-12(13)17/h4-10,19H,1-3H3/b18-10+
InChIKeyNHCIEVAQGNCKCN-VCHYOVAHSA-N
MW304.32 g/mol
LogP3.60
Rot. Bonds6

About 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline

2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline (PubChem CID 164513023) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline.

Molecular Properties

Compound Name2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
PubChem CID164513023
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
SMILESCOC1=CC(=CC(=C1OC)OC)/C=N/NC2=CC=CC=C2F
InChIInChI=1S/C16H17FN2O3/c1-20-14-8-11(9-15(21-2)16(14)22-3)10-18-19-13-7-5-4-6-12(13)17/h4-10,19H,1-3H3/b18-10+
InChIKeyNHCIEVAQGNCKCN-VCHYOVAHSA-N
XLogP3.60
TPSA52.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity342

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline?
The IUPAC name of 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline (CID 164513023) is 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline.
What is the SMILES notation for 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline?
The canonical SMILES for 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline is COC1=CC(=CC(=C1OC)OC)/C=N/NC2=CC=CC=C2F.
What is the InChIKey of 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline?
The InChIKey is NHCIEVAQGNCKCN-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-20-14-8-11(9-15(21-2)16(14)22-3)10-18-19-13-7-5-4-6-12(13)17/h4-10,19H,1-3H3/b18-10+.
What are the key properties of 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline?
2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline has a molecular weight of 304.32 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline is sourced from PubChem (CID 164513023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).