methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate

C8H6ClF3N2O2 — CID 139519400

IUPACmethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C8H6ClF3N2O2/c1-16-6(15)3-4-2-5(8(10,11)12)14-7(9)13-4/h2H,3H2,1H3
InChIKeyDHRXHIPAGLALKR-UHFFFAOYSA-N
MW254.59 g/mol
LogP1.86
Rot. Bonds2

About methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate

methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate (PubChem CID 139519400) has the molecular formula C8H6ClF3N2O2 and a molecular weight of 254.59 g/mol. Its IUPAC name is methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate
PubChem CID139519400
Molecular FormulaC8H6ClF3N2O2
Molecular Weight254.59 g/mol
Exact Mass254.01
IUPAC Namemethyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C8H6ClF3N2O2/c1-16-6(15)3-4-2-5(8(10,11)12)14-7(9)13-4/h2H,3H2,1H3
InChIKeyDHRXHIPAGLALKR-UHFFFAOYSA-N
XLogP1.86
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.59
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate (CID 139519400) is methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate is COC(=O)Cc1cc(C(F)(F)F)nc(Cl)n1.
What is the InChIKey of methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate?
The InChIKey is DHRXHIPAGLALKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O2/c1-16-6(15)3-4-2-5(8(10,11)12)14-7(9)13-4/h2H,3H2,1H3.
What are the key properties of methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate?
methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate has a molecular weight of 254.59 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]acetate is sourced from PubChem (CID 139519400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).