2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline

C16H11BrFNO — CID 60789206

IUPAC2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline
SMILESNc1c(F)cccc1Oc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C16H11BrFNO/c17-12-6-4-11-9-13(7-5-10(11)8-12)20-15-3-1-2-14(18)16(15)19/h1-9H,19H2
InChIKeyHVYLEZSSUKCHTM-UHFFFAOYSA-N
MW332.17 g/mol
LogP5.12
Rot. Bonds2

About 2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline

2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline (PubChem CID 60789206) has the molecular formula C16H11BrFNO and a molecular weight of 332.17 g/mol. Its IUPAC name is 2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline.

Molecular Properties

Compound Name2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline
PubChem CID60789206
Molecular FormulaC16H11BrFNO
Molecular Weight332.17 g/mol
Exact Mass331.00
IUPAC Name2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline
SMILESNc1c(F)cccc1Oc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C16H11BrFNO/c17-12-6-4-11-9-13(7-5-10(11)8-12)20-15-3-1-2-14(18)16(15)19/h1-9H,19H2
InChIKeyHVYLEZSSUKCHTM-UHFFFAOYSA-N
XLogP5.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.17
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline?
The IUPAC name of 2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline (CID 60789206) is 2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline.
What is the SMILES notation for 2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline?
The canonical SMILES for 2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline is Nc1c(F)cccc1Oc1ccc2cc(Br)ccc2c1.
What is the InChIKey of 2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline?
The InChIKey is HVYLEZSSUKCHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO/c17-12-6-4-11-9-13(7-5-10(11)8-12)20-15-3-1-2-14(18)16(15)19/h1-9H,19H2.
What are the key properties of 2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline?
2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline has a molecular weight of 332.17 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromonaphthalen-2-yl)oxy-6-fluoroaniline is sourced from PubChem (CID 60789206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).