[4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate

C21H16F3NO2 — CID 162673252

IUPAC[4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(C(F)(F)F)cc2)c2ccccn2)cc1
InChIInChI=1S/C21H16F3NO2/c1-14(26)27-18-11-7-16(8-12-18)20(19-4-2-3-13-25-19)15-5-9-17(10-6-15)21(22,23)24/h2-13,20H,1H3
InChIKeyCHDJGHUFHZZQPL-UHFFFAOYSA-N
MW371.36 g/mol
LogP5.21
Rot. Bonds4

About [4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate

[4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate (PubChem CID 162673252) has the molecular formula C21H16F3NO2 and a molecular weight of 371.36 g/mol. Its IUPAC name is [4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate
PubChem CID162673252
Molecular FormulaC21H16F3NO2
Molecular Weight371.36 g/mol
Exact Mass371.11
IUPAC Name[4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(C(F)(F)F)cc2)c2ccccn2)cc1
InChIInChI=1S/C21H16F3NO2/c1-14(26)27-18-11-7-16(8-12-18)20(19-4-2-3-13-25-19)15-5-9-17(10-6-15)21(22,23)24/h2-13,20H,1H3
InChIKeyCHDJGHUFHZZQPL-UHFFFAOYSA-N
XLogP5.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.36
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-nonoxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
CID 71491789
2-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 162046659
[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] trifluoromethanesulfonate
CID 89286436
ethane;pyridin-2-yl-[4-(trifluoromethyl)phenyl]methanamine
CID 145107737
(S)-pyridin-2-yl-[4-(trifluoromethyl)phenyl]methanamine
CID 71164818
2-[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenoxy]acetic acid
CID 155797235
phenyl 2-[4-(trifluoromethyl)phenyl]propanoate
CID 174831640
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
2-[2-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]ethyl]sulfonylpyridine
CID 162539208
1-(4-methoxyphenyl)-1-pyridin-2-ylpropan-2-one
CID 174924212
lithium;[(4-fluorophenyl)-pyridin-2-ylmethyl] acetate;hydroxide
CID 174704336
N-(1-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 43192853

Frequently Asked Questions

What is the IUPAC name of [4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate?
The IUPAC name of [4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate (CID 162673252) is [4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate?
The canonical SMILES for [4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate is CC(=O)Oc1ccc(C(c2ccc(C(F)(F)F)cc2)c2ccccn2)cc1.
What is the InChIKey of [4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate?
The InChIKey is CHDJGHUFHZZQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO2/c1-14(26)27-18-11-7-16(8-12-18)20(19-4-2-3-13-25-19)15-5-9-17(10-6-15)21(22,23)24/h2-13,20H,1H3.
What are the key properties of [4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate?
[4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate has a molecular weight of 371.36 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]phenyl] acetate is sourced from PubChem (CID 162673252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).