N,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine

C27H25F7N2O3 — CID 24767863

IUPACN,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine
SMILESCN(C)CCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C27H25F7N2O3/c1-35(2)12-13-36-22-11-5-10-21(17-6-3-9-20(14-17)39-27(32,33)34)24(22)37-16-23(36)18-7-4-8-19(15-18)38-26(30,31)25(28)29/h3-11,14-15,23,25H,12-13,16H2,1-2H3
InChIKeyLXWNJEHYGRSICU-UHFFFAOYSA-N
MW558.49 g/mol
LogP6.99
Rot. Bonds9

About N,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine

N,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine (PubChem CID 24767863) has the molecular formula C27H25F7N2O3 and a molecular weight of 558.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine
PubChem CID24767863
Molecular FormulaC27H25F7N2O3
Molecular Weight558.49 g/mol
Exact Mass558.18
IUPAC NameN,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine
SMILESCN(C)CCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C27H25F7N2O3/c1-35(2)12-13-36-22-11-5-10-21(17-6-3-9-20(14-17)39-27(32,33)34)24(22)37-16-23(36)18-7-4-8-19(15-18)38-26(30,31)25(28)29/h3-11,14-15,23,25H,12-13,16H2,1-2H3
InChIKeyLXWNJEHYGRSICU-UHFFFAOYSA-N
XLogP6.99
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine 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,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine (CID 24767863) is N,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine is CN(C)CCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of N,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine?
The InChIKey is LXWNJEHYGRSICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F7N2O3/c1-35(2)12-13-36-22-11-5-10-21(17-6-3-9-20(14-17)39-27(32,33)34)24(22)37-16-23(36)18-7-4-8-19(15-18)38-26(30,31)25(28)29/h3-11,14-15,23,25H,12-13,16H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine?
N,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine has a molecular weight of 558.49 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanamine is sourced from PubChem (CID 24767863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).