3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline

C17H13BrFNO — CID 43379363

IUPAC3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline
SMILESNc1cc(F)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C17H13BrFNO/c18-15-8-13(19)9-16(20)17(15)21-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-9H,10,20H2
InChIKeyHLGZEQRFQITDHX-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.90
Rot. Bonds3

About 3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline

3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline (PubChem CID 43379363) has the molecular formula C17H13BrFNO and a molecular weight of 346.20 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline
PubChem CID43379363
Molecular FormulaC17H13BrFNO
Molecular Weight346.20 g/mol
Exact Mass345.02
IUPAC Name3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline
SMILESNc1cc(F)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C17H13BrFNO/c18-15-8-13(19)9-16(20)17(15)21-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-9H,10,20H2
InChIKeyHLGZEQRFQITDHX-UHFFFAOYSA-N
XLogP4.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline?
The IUPAC name of 3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline (CID 43379363) is 3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline?
The canonical SMILES for 3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline is Nc1cc(F)cc(Br)c1OCc1cccc2ccccc12.
What is the InChIKey of 3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline?
The InChIKey is HLGZEQRFQITDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO/c18-15-8-13(19)9-16(20)17(15)21-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-9H,10,20H2.
What are the key properties of 3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline?
3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline has a molecular weight of 346.20 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-(naphthalen-1-ylmethoxy)aniline is sourced from PubChem (CID 43379363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).