3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline

C15H16FNO3 — CID 65436597

IUPAC3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline
SMILESCOc1ccc(-c2ccc(N)cc2F)c(OC)c1OC
InChIInChI=1S/C15H16FNO3/c1-18-13-7-6-11(14(19-2)15(13)20-3)10-5-4-9(17)8-12(10)16/h4-8H,17H2,1-3H3
InChIKeyKEOOQZOCLJYJMD-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.10
Rot. Bonds4

About 3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline

3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline (PubChem CID 65436597) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline
PubChem CID65436597
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline
SMILESCOc1ccc(-c2ccc(N)cc2F)c(OC)c1OC
InChIInChI=1S/C15H16FNO3/c1-18-13-7-6-11(14(19-2)15(13)20-3)10-5-4-9(17)8-12(10)16/h4-8H,17H2,1-3H3
InChIKeyKEOOQZOCLJYJMD-UHFFFAOYSA-N
XLogP3.10
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline?
The IUPAC name of 3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline (CID 65436597) is 3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline.
What is the SMILES notation for 3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline?
The canonical SMILES for 3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline is COc1ccc(-c2ccc(N)cc2F)c(OC)c1OC.
What is the InChIKey of 3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline?
The InChIKey is KEOOQZOCLJYJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-18-13-7-6-11(14(19-2)15(13)20-3)10-5-4-9(17)8-12(10)16/h4-8H,17H2,1-3H3.
What are the key properties of 3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline?
3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline has a molecular weight of 277.30 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2,3,4-trimethoxyphenyl)aniline is sourced from PubChem (CID 65436597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).