ethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate

C17H20F3NO2 — CID 118978273

IUPACethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NCc2ccc(C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C17H20F3NO2/c1-2-23-16(22)14-5-3-4-6-15(14)21-11-12-7-9-13(10-8-12)17(18,19)20/h7-10,21H,2-6,11H2,1H3
InChIKeyHYJDLIAGNQRTOE-UHFFFAOYSA-N
MW327.35 g/mol
LogP4.19
Rot. Bonds5

About ethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate

ethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate (PubChem CID 118978273) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is ethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate
PubChem CID118978273
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Nameethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NCc2ccc(C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C17H20F3NO2/c1-2-23-16(22)14-5-3-4-6-15(14)21-11-12-7-9-13(10-8-12)17(18,19)20/h7-10,21H,2-6,11H2,1H3
InChIKeyHYJDLIAGNQRTOE-UHFFFAOYSA-N
XLogP4.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate (CID 118978273) is ethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate is CCOC(=O)C1=C(NCc2ccc(C(F)(F)F)cc2)CCCC1.
What is the InChIKey of ethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate?
The InChIKey is HYJDLIAGNQRTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-2-23-16(22)14-5-3-4-6-15(14)21-11-12-7-9-13(10-8-12)17(18,19)20/h7-10,21H,2-6,11H2,1H3.
What are the key properties of ethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate?
ethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate has a molecular weight of 327.35 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate is sourced from PubChem (CID 118978273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).