[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate

C22H15F6NO2 — CID 150657328

IUPAC[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate
SMILESCC(=O)OCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H15F6NO2/c1-13(30)31-12-14-9-16(15-5-7-18(8-6-15)21(23,24)25)11-17(10-14)19-3-2-4-20(29-19)22(26,27)28/h2-11H,12H2,1H3
InChIKeyJDCZHDGYLAHDOU-UHFFFAOYSA-N
MW439.36 g/mol
LogP6.52
Rot. Bonds4

About [3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate

[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate (PubChem CID 150657328) has the molecular formula C22H15F6NO2 and a molecular weight of 439.36 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate
PubChem CID150657328
Molecular FormulaC22H15F6NO2
Molecular Weight439.36 g/mol
Exact Mass439.10
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate
SMILESCC(=O)OCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H15F6NO2/c1-13(30)31-12-14-9-16(15-5-7-18(8-6-15)21(23,24)25)11-17(10-14)19-3-2-4-20(29-19)22(26,27)28/h2-11H,12H2,1H3
InChIKeyJDCZHDGYLAHDOU-UHFFFAOYSA-N
XLogP6.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.36
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-chloro-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl acetate
CID 151692476
[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate
CID 136964694
ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate
CID 152940282
3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid
CID 16747649
3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid
CID 57469016
N-(1-amino-4-methyl-1-oxopentan-2-yl)-4-[6-(trifluoromethyl)-2-pyridinyl]benzamide
CID 156609782
1-[5-[4-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]ethanone
CID 23005288
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479
N,N-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 71304529
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
2-methyl-2-[6-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]propanoic acid
CID 58004358
3-[5-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-pyridinyl]benzenesulfonamide
CID 24760891

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate (CID 150657328) is [3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate is CC(=O)OCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(C(F)(F)F)n2)c1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate?
The InChIKey is JDCZHDGYLAHDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6NO2/c1-13(30)31-12-14-9-16(15-5-7-18(8-6-15)21(23,24)25)11-17(10-14)19-3-2-4-20(29-19)22(26,27)28/h2-11H,12H2,1H3.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate?
[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate has a molecular weight of 439.36 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl acetate is sourced from PubChem (CID 150657328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).