N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline

C21H26FNO — CID 53387878

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline
SMILESCC1(C)CC(CCNc2ccccc2F)(c2ccccc2)CCO1
InChIInChI=1S/C21H26FNO/c1-20(2)16-21(13-15-24-20,17-8-4-3-5-9-17)12-14-23-19-11-7-6-10-18(19)22/h3-11,23H,12-16H2,1-2H3
InChIKeyNHBCEQGGHZLLPP-UHFFFAOYSA-N
MW327.44 g/mol
LogP5.15
Rot. Bonds5

About N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline (PubChem CID 53387878) has the molecular formula C21H26FNO and a molecular weight of 327.44 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline
PubChem CID53387878
Molecular FormulaC21H26FNO
Molecular Weight327.44 g/mol
Exact Mass327.20
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline
SMILESCC1(C)CC(CCNc2ccccc2F)(c2ccccc2)CCO1
InChIInChI=1S/C21H26FNO/c1-20(2)16-21(13-15-24-20,17-8-4-3-5-9-17)12-14-23-19-11-7-6-10-18(19)22/h3-11,23H,12-16H2,1-2H3
InChIKeyNHBCEQGGHZLLPP-UHFFFAOYSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline 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 N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline (CID 53387878) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline is CC1(C)CC(CCNc2ccccc2F)(c2ccccc2)CCO1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline?
The InChIKey is NHBCEQGGHZLLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO/c1-20(2)16-21(13-15-24-20,17-8-4-3-5-9-17)12-14-23-19-11-7-6-10-18(19)22/h3-11,23H,12-16H2,1-2H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline has a molecular weight of 327.44 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-2-fluoroaniline is sourced from PubChem (CID 53387878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).