4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C20H13F9N2O2 — CID 11503996

IUPAC4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc(C(=O)C(F)(F)F)cc2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H13F9N2O2/c21-18(22,23)11-31(14-4-1-13(10-30)16(9-14)19(24,25)26)7-8-33-15-5-2-12(3-6-15)17(32)20(27,28)29/h1-6,9H,7-8,11H2
InChIKeyOGHUWJXCEVVCKQ-UHFFFAOYSA-N
MW484.32 g/mol
LogP5.77
Rot. Bonds7

About 4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11503996) has the molecular formula C20H13F9N2O2 and a molecular weight of 484.32 g/mol. Its IUPAC name is 4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11503996
Molecular FormulaC20H13F9N2O2
Molecular Weight484.32 g/mol
Exact Mass484.08
IUPAC Name4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc(C(=O)C(F)(F)F)cc2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H13F9N2O2/c21-18(22,23)11-31(14-4-1-13(10-30)16(9-14)19(24,25)26)7-8-33-15-5-2-12(3-6-15)17(32)20(27,28)29/h1-6,9H,7-8,11H2
InChIKeyOGHUWJXCEVVCKQ-UHFFFAOYSA-N
XLogP5.77
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.32
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 11503996) is 4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(CCOc2ccc(C(=O)C(F)(F)F)cc2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OGHUWJXCEVVCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F9N2O2/c21-18(22,23)11-31(14-4-1-13(10-30)16(9-14)19(24,25)26)7-8-33-15-5-2-12(3-6-15)17(32)20(27,28)29/h1-6,9H,7-8,11H2.
What are the key properties of 4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 484.32 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,2,2-trifluoroacetyl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11503996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).