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

C19H13F9N2O — CID 11518170

IUPAC4-[2,2,2-trifluoroethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc(C(F)(F)F)cc2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H13F9N2O/c20-17(21,22)11-30(14-4-1-12(10-29)16(9-14)19(26,27)28)7-8-31-15-5-2-13(3-6-15)18(23,24)25/h1-6,9H,7-8,11H2
InChIKeyCHUBBJVWOOBWDZ-UHFFFAOYSA-N
MW456.31 g/mol
LogP6.04
Rot. Bonds6

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

4-[2,2,2-trifluoroethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 11518170) has the molecular formula C19H13F9N2O and a molecular weight of 456.31 g/mol. Its IUPAC name is 4-[2,2,2-trifluoroethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2,2,2-trifluoroethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID11518170
Molecular FormulaC19H13F9N2O
Molecular Weight456.31 g/mol
Exact Mass456.09
IUPAC Name4-[2,2,2-trifluoroethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCOc2ccc(C(F)(F)F)cc2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H13F9N2O/c20-17(21,22)11-30(14-4-1-12(10-29)16(9-14)19(26,27)28)7-8-31-15-5-2-13(3-6-15)18(23,24)25/h1-6,9H,7-8,11H2
InChIKeyCHUBBJVWOOBWDZ-UHFFFAOYSA-N
XLogP6.04
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.31
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2,2-trifluoroethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2,2,2-trifluoroethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-(trifluoromethyl)benzonitrile (CID 11518170) is 4-[2,2,2-trifluoroethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2,2,2-trifluoroethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2,2,2-trifluoroethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(CCOc2ccc(C(F)(F)F)cc2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[2,2,2-trifluoroethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is CHUBBJVWOOBWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F9N2O/c20-17(21,22)11-30(14-4-1-12(10-29)16(9-14)19(26,27)28)7-8-31-15-5-2-13(3-6-15)18(23,24)25/h1-6,9H,7-8,11H2.
What are the key properties of 4-[2,2,2-trifluoroethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[2,2,2-trifluoroethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 456.31 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2,2-trifluoroethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11518170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).