3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one

C17H15ClF3NO2 — CID 3760929

IUPAC3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H15ClF3NO2/c1-10(23)11(2)24-14-5-3-12(4-6-14)7-16-15(18)8-13(9-22-16)17(19,20)21/h3-6,8-9,11H,7H2,1-2H3
InChIKeyZTZBNGNNBAGJFR-UHFFFAOYSA-N
MW357.76 g/mol
LogP4.70
Rot. Bonds5

About 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one

3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one (PubChem CID 3760929) has the molecular formula C17H15ClF3NO2 and a molecular weight of 357.76 g/mol. Its IUPAC name is 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one.

Molecular Properties

Compound Name3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one
PubChem CID3760929
Molecular FormulaC17H15ClF3NO2
Molecular Weight357.76 g/mol
Exact Mass357.07
IUPAC Name3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H15ClF3NO2/c1-10(23)11(2)24-14-5-3-12(4-6-14)7-16-15(18)8-13(9-22-16)17(19,20)21/h3-6,8-9,11H,7H2,1-2H3
InChIKeyZTZBNGNNBAGJFR-UHFFFAOYSA-N
XLogP4.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one 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 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one?
The IUPAC name of 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one (CID 3760929) is 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one.
What is the SMILES notation for 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one?
The canonical SMILES for 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one is CC(=O)C(C)Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one?
The InChIKey is ZTZBNGNNBAGJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO2/c1-10(23)11(2)24-14-5-3-12(4-6-14)7-16-15(18)8-13(9-22-16)17(19,20)21/h3-6,8-9,11H,7H2,1-2H3.
What are the key properties of 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one?
3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one has a molecular weight of 357.76 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenoxy]butan-2-one is sourced from PubChem (CID 3760929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).