2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid

C8H6ClF3N2O3 — CID 18700283

IUPAC2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid
SMILESCC(Oc1ncnc(C(F)(F)F)c1Cl)C(=O)O
InChIInChI=1S/C8H6ClF3N2O3/c1-3(7(15)16)17-6-4(9)5(8(10,11)12)13-2-14-6/h2-3H,1H3,(H,15,16)
InChIKeyBCRVVXJPZDNLBO-UHFFFAOYSA-N
MW270.59 g/mol
LogP2.00
Rot. Bonds3

About 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid

2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid (PubChem CID 18700283) has the molecular formula C8H6ClF3N2O3 and a molecular weight of 270.59 g/mol. Its IUPAC name is 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid
PubChem CID18700283
Molecular FormulaC8H6ClF3N2O3
Molecular Weight270.59 g/mol
Exact Mass270.00
IUPAC Name2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid
SMILESCC(Oc1ncnc(C(F)(F)F)c1Cl)C(=O)O
InChIInChI=1S/C8H6ClF3N2O3/c1-3(7(15)16)17-6-4(9)5(8(10,11)12)13-2-14-6/h2-3H,1H3,(H,15,16)
InChIKeyBCRVVXJPZDNLBO-UHFFFAOYSA-N
XLogP2.00
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.59
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid?
The IUPAC name of 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid (CID 18700283) is 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid?
The canonical SMILES for 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid is CC(Oc1ncnc(C(F)(F)F)c1Cl)C(=O)O.
What is the InChIKey of 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid?
The InChIKey is BCRVVXJPZDNLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O3/c1-3(7(15)16)17-6-4(9)5(8(10,11)12)13-2-14-6/h2-3H,1H3,(H,15,16).
What are the key properties of 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid?
2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid has a molecular weight of 270.59 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 18700283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).