[4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate

C14H14F3NO2 — CID 117125660

IUPAC[4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate
SMILESO=C(CC1=CCCNC1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)11-3-5-12(6-4-11)20-13(19)8-10-2-1-7-18-9-10/h2-6,18H,1,7-9H2
InChIKeyBQYAEHTYJPVJBR-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.92
Rot. Bonds3

About [4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate

[4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate (PubChem CID 117125660) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate
PubChem CID117125660
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name[4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate
SMILESO=C(CC1=CCCNC1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)11-3-5-12(6-4-11)20-13(19)8-10-2-1-7-18-9-10/h2-6,18H,1,7-9H2
InChIKeyBQYAEHTYJPVJBR-UHFFFAOYSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate (CID 117125660) is [4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate is O=C(CC1=CCCNC1)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate?
The InChIKey is BQYAEHTYJPVJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c15-14(16,17)11-3-5-12(6-4-11)20-13(19)8-10-2-1-7-18-9-10/h2-6,18H,1,7-9H2.
What are the key properties of [4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate?
[4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate has a molecular weight of 285.26 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate is sourced from PubChem (CID 117125660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).