2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate

C18H20F6N2O2 — CID 87235668

IUPAC2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate
SMILESCCC(C(=O)OCC(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H20F6N2O2/c1-4-15(16(27)28-9-11(2)3)26(10-17(19,20)21)13-6-5-12(8-25)14(7-13)18(22,23)24/h5-7,11,15H,4,9-10H2,1-3H3
InChIKeyCKVRCKIUOVCZDP-UHFFFAOYSA-N
MW410.36 g/mol
LogP4.92
Rot. Bonds7

About 2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate

2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate (PubChem CID 87235668) has the molecular formula C18H20F6N2O2 and a molecular weight of 410.36 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate
PubChem CID87235668
Molecular FormulaC18H20F6N2O2
Molecular Weight410.36 g/mol
Exact Mass410.14
IUPAC Name2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate
SMILESCCC(C(=O)OCC(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H20F6N2O2/c1-4-15(16(27)28-9-11(2)3)26(10-17(19,20)21)13-6-5-12(8-25)14(7-13)18(22,23)24/h5-7,11,15H,4,9-10H2,1-3H3
InChIKeyCKVRCKIUOVCZDP-UHFFFAOYSA-N
XLogP4.92
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate 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-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate?
The IUPAC name of 2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate (CID 87235668) is 2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for 2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for 2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate is CCC(C(=O)OCC(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate?
The InChIKey is CKVRCKIUOVCZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N2O2/c1-4-15(16(27)28-9-11(2)3)26(10-17(19,20)21)13-6-5-12(8-25)14(7-13)18(22,23)24/h5-7,11,15H,4,9-10H2,1-3H3.
What are the key properties of 2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate?
2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate has a molecular weight of 410.36 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 87235668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).