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

C17H20ClF3N2O2 — CID 67012227

IUPAC2-methylpropyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate
SMILESCCC(C(=O)OCC(C)C)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H20ClF3N2O2/c1-4-15(16(24)25-9-11(2)3)23(10-17(19,20)21)13-6-5-12(8-22)14(18)7-13/h5-7,11,15H,4,9-10H2,1-3H3
InChIKeyZGFSIPKVXLURHH-UHFFFAOYSA-N
MW376.81 g/mol
LogP4.56
Rot. Bonds7

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

2-methylpropyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate (PubChem CID 67012227) has the molecular formula C17H20ClF3N2O2 and a molecular weight of 376.81 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate
PubChem CID67012227
Molecular FormulaC17H20ClF3N2O2
Molecular Weight376.81 g/mol
Exact Mass376.12
IUPAC Name2-methylpropyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate
SMILESCCC(C(=O)OCC(C)C)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H20ClF3N2O2/c1-4-15(16(24)25-9-11(2)3)23(10-17(19,20)21)13-6-5-12(8-22)14(18)7-13/h5-7,11,15H,4,9-10H2,1-3H3
InChIKeyZGFSIPKVXLURHH-UHFFFAOYSA-N
XLogP4.56
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate?
The IUPAC name of 2-methylpropyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate (CID 67012227) is 2-methylpropyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate.
What is the SMILES notation for 2-methylpropyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate?
The canonical SMILES for 2-methylpropyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate is CCC(C(=O)OCC(C)C)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-methylpropyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate?
The InChIKey is ZGFSIPKVXLURHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O2/c1-4-15(16(24)25-9-11(2)3)23(10-17(19,20)21)13-6-5-12(8-22)14(18)7-13/h5-7,11,15H,4,9-10H2,1-3H3.
What are the key properties of 2-methylpropyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate?
2-methylpropyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate has a molecular weight of 376.81 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]butanoate is sourced from PubChem (CID 67012227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).