4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline

C18H14F2N2O2 — CID 639406

IUPAC4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline
SMILESNc1ccc(Oc2cccc(Oc3ccc(N)cc3F)c2)c(F)c1
InChIInChI=1S/C18H14F2N2O2/c19-15-8-11(21)4-6-17(15)23-13-2-1-3-14(10-13)24-18-7-5-12(22)9-16(18)20/h1-10H,21-22H2
InChIKeyMCWXXHAUPZPHCR-UHFFFAOYSA-N
MW328.32 g/mol
LogP4.71
Rot. Bonds4

About 4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline

4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline (PubChem CID 639406) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is 4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline.

Molecular Properties

Compound Name4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline
PubChem CID639406
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC Name4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline
SMILESNc1ccc(Oc2cccc(Oc3ccc(N)cc3F)c2)c(F)c1
InChIInChI=1S/C18H14F2N2O2/c19-15-8-11(21)4-6-17(15)23-13-2-1-3-14(10-13)24-18-7-5-12(22)9-16(18)20/h1-10H,21-22H2
InChIKeyMCWXXHAUPZPHCR-UHFFFAOYSA-N
XLogP4.71
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 54.71
H-Bond Donors ≤ 52
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 4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline?
The IUPAC name of 4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline (CID 639406) is 4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline.
What is the SMILES notation for 4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline?
The canonical SMILES for 4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline is Nc1ccc(Oc2cccc(Oc3ccc(N)cc3F)c2)c(F)c1.
What is the InChIKey of 4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline?
The InChIKey is MCWXXHAUPZPHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O2/c19-15-8-11(21)4-6-17(15)23-13-2-1-3-14(10-13)24-18-7-5-12(22)9-16(18)20/h1-10H,21-22H2.
What are the key properties of 4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline?
4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline has a molecular weight of 328.32 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-amino-2-fluorophenoxy)phenoxy]-3-fluoroaniline is sourced from PubChem (CID 639406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).