[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate

C16H14F3NO2 — CID 19765384

IUPAC[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C16H14F3NO2/c1-2-3-11-4-6-12(7-5-11)15(21)22-13-8-9-14(20-10-13)16(17,18)19/h4-10H,2-3H2,1H3
InChIKeyXWTMFGNRRIFYEQ-UHFFFAOYSA-N
MW309.29 g/mol
LogP4.27
Rot. Bonds4

About [6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate

[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate (PubChem CID 19765384) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is [6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate.

Molecular Properties

Compound Name[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate
PubChem CID19765384
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C16H14F3NO2/c1-2-3-11-4-6-12(7-5-11)15(21)22-13-8-9-14(20-10-13)16(17,18)19/h4-10H,2-3H2,1H3
InChIKeyXWTMFGNRRIFYEQ-UHFFFAOYSA-N
XLogP4.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate?
The IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate (CID 19765384) is [6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate.
What is the SMILES notation for [6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate?
The canonical SMILES for [6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate is CCCc1ccc(C(=O)Oc2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of [6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate?
The InChIKey is XWTMFGNRRIFYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-2-3-11-4-6-12(7-5-11)15(21)22-13-8-9-14(20-10-13)16(17,18)19/h4-10H,2-3H2,1H3.
What are the key properties of [6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate?
[6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate has a molecular weight of 309.29 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-3-pyridinyl] 4-propylbenzoate is sourced from PubChem (CID 19765384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).