3-fluoro-2-(2-phenylmethoxyethyl)aniline

C15H16FNO — CID 15691445

IUPAC3-fluoro-2-(2-phenylmethoxyethyl)aniline
SMILESNc1cccc(F)c1CCOCc1ccccc1
InChIInChI=1S/C15H16FNO/c16-14-7-4-8-15(17)13(14)9-10-18-11-12-5-2-1-3-6-12/h1-8H,9-11,17H2
InChIKeyCFGWVEJSUZQPDH-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.17
Rot. Bonds5

About 3-fluoro-2-(2-phenylmethoxyethyl)aniline

3-fluoro-2-(2-phenylmethoxyethyl)aniline (PubChem CID 15691445) has the molecular formula C15H16FNO and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-fluoro-2-(2-phenylmethoxyethyl)aniline.

Molecular Properties

Compound Name3-fluoro-2-(2-phenylmethoxyethyl)aniline
PubChem CID15691445
Molecular FormulaC15H16FNO
Molecular Weight245.30 g/mol
Exact Mass245.12
IUPAC Name3-fluoro-2-(2-phenylmethoxyethyl)aniline
SMILESNc1cccc(F)c1CCOCc1ccccc1
InChIInChI=1S/C15H16FNO/c16-14-7-4-8-15(17)13(14)9-10-18-11-12-5-2-1-3-6-12/h1-8H,9-11,17H2
InChIKeyCFGWVEJSUZQPDH-UHFFFAOYSA-N
XLogP3.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(2-phenylmethoxyethyl)aniline?
The IUPAC name of 3-fluoro-2-(2-phenylmethoxyethyl)aniline (CID 15691445) is 3-fluoro-2-(2-phenylmethoxyethyl)aniline.
What is the SMILES notation for 3-fluoro-2-(2-phenylmethoxyethyl)aniline?
The canonical SMILES for 3-fluoro-2-(2-phenylmethoxyethyl)aniline is Nc1cccc(F)c1CCOCc1ccccc1.
What is the InChIKey of 3-fluoro-2-(2-phenylmethoxyethyl)aniline?
The InChIKey is CFGWVEJSUZQPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO/c16-14-7-4-8-15(17)13(14)9-10-18-11-12-5-2-1-3-6-12/h1-8H,9-11,17H2.
What are the key properties of 3-fluoro-2-(2-phenylmethoxyethyl)aniline?
3-fluoro-2-(2-phenylmethoxyethyl)aniline has a molecular weight of 245.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(2-phenylmethoxyethyl)aniline is sourced from PubChem (CID 15691445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).