ethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate

C21H28F3NO2 — CID 91327410

IUPACethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate
SMILESCCCC(/N=C1/CCCCC1CC(=O)OCC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H28F3NO2/c1-3-7-18(15-10-12-17(13-11-15)21(22,23)24)25-19-9-6-5-8-16(19)14-20(26)27-4-2/h10-13,16,18H,3-9,14H2,1-2H3/b25-19-
InChIKeyZOFDBSKBPUYHAI-PLRJNAJWSA-N
MW383.45 g/mol
LogP6.13
Rot. Bonds7

About ethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate

ethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate (PubChem CID 91327410) has the molecular formula C21H28F3NO2 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate
PubChem CID91327410
Molecular FormulaC21H28F3NO2
Molecular Weight383.45 g/mol
Exact Mass383.21
IUPAC Nameethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate
SMILESCCCC(/N=C1/CCCCC1CC(=O)OCC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H28F3NO2/c1-3-7-18(15-10-12-17(13-11-15)21(22,23)24)25-19-9-6-5-8-16(19)14-20(26)27-4-2/h10-13,16,18H,3-9,14H2,1-2H3/b25-19-
InChIKeyZOFDBSKBPUYHAI-PLRJNAJWSA-N
XLogP6.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate (CID 91327410) is ethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate is CCCC(/N=C1/CCCCC1CC(=O)OCC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate?
The InChIKey is ZOFDBSKBPUYHAI-PLRJNAJWSA-N. The full InChI is InChI=1S/C21H28F3NO2/c1-3-7-18(15-10-12-17(13-11-15)21(22,23)24)25-19-9-6-5-8-16(19)14-20(26)27-4-2/h10-13,16,18H,3-9,14H2,1-2H3/b25-19-.
What are the key properties of ethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate?
ethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate has a molecular weight of 383.45 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-[4-(trifluoromethyl)phenyl]butylimino]cyclohexyl]acetate is sourced from PubChem (CID 91327410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).