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

C22H26F3NO2 — CID 53387555

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(trifluoromethoxy)aniline
SMILESCC1(C)CC(CCNc2ccc(OC(F)(F)F)cc2)(c2ccccc2)CCO1
InChIInChI=1S/C22H26F3NO2/c1-20(2)16-21(13-15-27-20,17-6-4-3-5-7-17)12-14-26-18-8-10-19(11-9-18)28-22(23,24)25/h3-11,26H,12-16H2,1-2H3
InChIKeyPTOCAJDOXSOQLE-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.91
Rot. Bonds6

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

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(trifluoromethoxy)aniline (PubChem CID 53387555) has the molecular formula C22H26F3NO2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(trifluoromethoxy)aniline
PubChem CID53387555
Molecular FormulaC22H26F3NO2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(trifluoromethoxy)aniline
SMILESCC1(C)CC(CCNc2ccc(OC(F)(F)F)cc2)(c2ccccc2)CCO1
InChIInChI=1S/C22H26F3NO2/c1-20(2)16-21(13-15-27-20,17-6-4-3-5-7-17)12-14-26-18-8-10-19(11-9-18)28-22(23,24)25/h3-11,26H,12-16H2,1-2H3
InChIKeyPTOCAJDOXSOQLE-UHFFFAOYSA-N
XLogP5.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(trifluoromethoxy)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 N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(trifluoromethoxy)aniline (CID 53387555) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(trifluoromethoxy)aniline is CC1(C)CC(CCNc2ccc(OC(F)(F)F)cc2)(c2ccccc2)CCO1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(trifluoromethoxy)aniline?
The InChIKey is PTOCAJDOXSOQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO2/c1-20(2)16-21(13-15-27-20,17-6-4-3-5-7-17)12-14-26-18-8-10-19(11-9-18)28-22(23,24)25/h3-11,26H,12-16H2,1-2H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(trifluoromethoxy)aniline?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(trifluoromethoxy)aniline has a molecular weight of 393.45 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 53387555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).