methyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate

C17H17F3N2O2 — CID 71232248

IUPACmethyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CCc1nc(C)ncc1C(F)(F)F
InChIInChI=1S/C17H17F3N2O2/c1-11-21-10-14(17(18,19)20)15(22-11)8-7-12-5-3-4-6-13(12)9-16(23)24-2/h3-6,10H,7-9H2,1-2H3
InChIKeyKCVWTMXWFYETJD-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.30
Rot. Bonds5

About methyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate

methyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate (PubChem CID 71232248) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate
PubChem CID71232248
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Namemethyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CCc1nc(C)ncc1C(F)(F)F
InChIInChI=1S/C17H17F3N2O2/c1-11-21-10-14(17(18,19)20)15(22-11)8-7-12-5-3-4-6-13(12)9-16(23)24-2/h3-6,10H,7-9H2,1-2H3
InChIKeyKCVWTMXWFYETJD-UHFFFAOYSA-N
XLogP3.30
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate (CID 71232248) is methyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate is COC(=O)Cc1ccccc1CCc1nc(C)ncc1C(F)(F)F.
What is the InChIKey of methyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate?
The InChIKey is KCVWTMXWFYETJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-11-21-10-14(17(18,19)20)15(22-11)8-7-12-5-3-4-6-13(12)9-16(23)24-2/h3-6,10H,7-9H2,1-2H3.
What are the key properties of methyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate?
methyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate has a molecular weight of 338.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetate is sourced from PubChem (CID 71232248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).