tert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate

C17H19F3N2O2 — CID 11186852

IUPACtert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate
SMILESC=CCN(CC(=O)OC(C)(C)C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O2/c1-5-8-22(11-15(23)24-16(2,3)4)13-7-6-12(10-21)14(9-13)17(18,19)20/h5-7,9H,1,8,11H2,2-4H3
InChIKeyNQONSCRTMQNQJM-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.91
Rot. Bonds5

About tert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate

tert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate (PubChem CID 11186852) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is tert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate
PubChem CID11186852
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Nametert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate
SMILESC=CCN(CC(=O)OC(C)(C)C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O2/c1-5-8-22(11-15(23)24-16(2,3)4)13-7-6-12(10-21)14(9-13)17(18,19)20/h5-7,9H,1,8,11H2,2-4H3
InChIKeyNQONSCRTMQNQJM-UHFFFAOYSA-N
XLogP3.91
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate (CID 11186852) is tert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate is C=CCN(CC(=O)OC(C)(C)C)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate?
The InChIKey is NQONSCRTMQNQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-5-8-22(11-15(23)24-16(2,3)4)13-7-6-12(10-21)14(9-13)17(18,19)20/h5-7,9H,1,8,11H2,2-4H3.
What are the key properties of tert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate?
tert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate has a molecular weight of 340.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-cyano-N-prop-2-enyl-3-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 11186852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).