2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene

C33H32F7NO3 — CID 143689346

IUPAC2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene
SMILESCC(F)(F)Oc1ccccc1N.CCC(Cc1ccccc1)(c1cccc(OC(C)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H23F5O2.C8H9F2NO/c1-3-24(17-18-9-5-4-6-10-18,19-11-7-13-21(15-19)31-23(2,26)27)20-12-8-14-22(16-20)32-25(28,29)30;1-8(9,10)12-7-5-3-2-4-6(7)11/h4-16H,3,17H2,1-2H3;2-5H,11H2,1H3
InChIKeyBVMFXJGKEUEMHW-UHFFFAOYSA-N
MW623.61 g/mol
LogP9.78
Rot. Bonds10

About 2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene

2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene (PubChem CID 143689346) has the molecular formula C33H32F7NO3 and a molecular weight of 623.61 g/mol. Its IUPAC name is 2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene.

Molecular Properties

Compound Name2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene
PubChem CID143689346
Molecular FormulaC33H32F7NO3
Molecular Weight623.61 g/mol
Exact Mass623.23
IUPAC Name2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene
SMILESCC(F)(F)Oc1ccccc1N.CCC(Cc1ccccc1)(c1cccc(OC(C)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H23F5O2.C8H9F2NO/c1-3-24(17-18-9-5-4-6-10-18,19-11-7-13-21(15-19)31-23(2,26)27)20-12-8-14-22(16-20)32-25(28,29)30;1-8(9,10)12-7-5-3-2-4-6(7)11/h4-16H,3,17H2,1-2H3;2-5H,11H2,1H3
InChIKeyBVMFXJGKEUEMHW-UHFFFAOYSA-N
XLogP9.78
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.61
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene 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 2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene?
The IUPAC name of 2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene (CID 143689346) is 2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene.
What is the SMILES notation for 2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene?
The canonical SMILES for 2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene is CC(F)(F)Oc1ccccc1N.CCC(Cc1ccccc1)(c1cccc(OC(C)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene?
The InChIKey is BVMFXJGKEUEMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5O2.C8H9F2NO/c1-3-24(17-18-9-5-4-6-10-18,19-11-7-13-21(15-19)31-23(2,26)27)20-12-8-14-22(16-20)32-25(28,29)30;1-8(9,10)12-7-5-3-2-4-6(7)11/h4-16H,3,17H2,1-2H3;2-5H,11H2,1H3.
What are the key properties of 2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene?
2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene has a molecular weight of 623.61 g/mol, XLogP of 9.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethoxy)aniline;1-(1,1-difluoroethoxy)-3-[1-phenyl-2-[3-(trifluoromethoxy)phenyl]butan-2-yl]benzene is sourced from PubChem (CID 143689346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).