3-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine

C28H22F2N2O3 — CID 159187818

IUPAC3-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine
SMILESNc1cc(F)cc(Oc2cccc3ccccc23)c1.ONc1cc(F)cc(Oc2ccccc2)c1
InChIInChI=1S/C16H12FNO.C12H10FNO2/c17-12-8-13(18)10-14(9-12)19-16-7-3-5-11-4-1-2-6-15(11)16;13-9-6-10(14-15)8-12(7-9)16-11-4-2-1-3-5-11/h1-10H,18H2;1-8,14-15H
InChIKeyKNSCLPYCMITFFX-UHFFFAOYSA-N
MW472.49 g/mol
LogP7.77
Rot. Bonds5

About 3-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine

3-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine (PubChem CID 159187818) has the molecular formula C28H22F2N2O3 and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine.

Molecular Properties

Compound Name3-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine
PubChem CID159187818
Molecular FormulaC28H22F2N2O3
Molecular Weight472.49 g/mol
Exact Mass472.16
IUPAC Name3-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine
SMILESNc1cc(F)cc(Oc2cccc3ccccc23)c1.ONc1cc(F)cc(Oc2ccccc2)c1
InChIInChI=1S/C16H12FNO.C12H10FNO2/c17-12-8-13(18)10-14(9-12)19-16-7-3-5-11-4-1-2-6-15(11)16;13-9-6-10(14-15)8-12(7-9)16-11-4-2-1-3-5-11/h1-10H,18H2;1-8,14-15H
InChIKeyKNSCLPYCMITFFX-UHFFFAOYSA-N
XLogP7.77
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine?
The IUPAC name of 3-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine (CID 159187818) is 3-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine.
What is the SMILES notation for 3-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine?
The canonical SMILES for 3-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine is Nc1cc(F)cc(Oc2cccc3ccccc23)c1.ONc1cc(F)cc(Oc2ccccc2)c1.
What is the InChIKey of 3-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine?
The InChIKey is KNSCLPYCMITFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO.C12H10FNO2/c17-12-8-13(18)10-14(9-12)19-16-7-3-5-11-4-1-2-6-15(11)16;13-9-6-10(14-15)8-12(7-9)16-11-4-2-1-3-5-11/h1-10H,18H2;1-8,14-15H.
What are the key properties of 3-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine?
3-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine has a molecular weight of 472.49 g/mol, XLogP of 7.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-naphthalen-1-yloxyaniline;N-(3-fluoro-5-phenoxyphenyl)hydroxylamine is sourced from PubChem (CID 159187818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).