3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine

C16H15F2IN2O2 — CID 86669369

IUPAC3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine
SMILESC=CCOc1cc(OC)c(F)c(Nc2ccc(I)cc2F)c1N
InChIInChI=1S/C16H15F2IN2O2/c1-3-6-23-13-8-12(22-2)14(18)16(15(13)20)21-11-5-4-9(19)7-10(11)17/h3-5,7-8,21H,1,6,20H2,2H3
InChIKeyJSYDGYXPDPKYQV-UHFFFAOYSA-N
MW432.21 g/mol
LogP4.47
Rot. Bonds6

About 3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine

3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine (PubChem CID 86669369) has the molecular formula C16H15F2IN2O2 and a molecular weight of 432.21 g/mol. Its IUPAC name is 3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine
PubChem CID86669369
Molecular FormulaC16H15F2IN2O2
Molecular Weight432.21 g/mol
Exact Mass432.01
IUPAC Name3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine
SMILESC=CCOc1cc(OC)c(F)c(Nc2ccc(I)cc2F)c1N
InChIInChI=1S/C16H15F2IN2O2/c1-3-6-23-13-8-12(22-2)14(18)16(15(13)20)21-11-5-4-9(19)7-10(11)17/h3-5,7-8,21H,1,6,20H2,2H3
InChIKeyJSYDGYXPDPKYQV-UHFFFAOYSA-N
XLogP4.47
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.21
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine?
The IUPAC name of 3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine (CID 86669369) is 3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine?
The canonical SMILES for 3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine is C=CCOc1cc(OC)c(F)c(Nc2ccc(I)cc2F)c1N.
What is the InChIKey of 3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine?
The InChIKey is JSYDGYXPDPKYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2IN2O2/c1-3-6-23-13-8-12(22-2)14(18)16(15(13)20)21-11-5-4-9(19)7-10(11)17/h3-5,7-8,21H,1,6,20H2,2H3.
What are the key properties of 3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine?
3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine has a molecular weight of 432.21 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine is sourced from PubChem (CID 86669369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).