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

C12H6ClF3N2O3 — CID 106502835

IUPAC2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid
SMILESO=C(O)c1cc(Oc2nccc(C(F)(F)F)n2)ccc1Cl
InChIInChI=1S/C12H6ClF3N2O3/c13-8-2-1-6(5-7(8)10(19)20)21-11-17-4-3-9(18-11)12(14,15)16/h1-5H,(H,19,20)
InChIKeyAZJWEOPMEVPNAA-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.64
Rot. Bonds3

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

2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid (PubChem CID 106502835) has the molecular formula C12H6ClF3N2O3 and a molecular weight of 318.64 g/mol. Its IUPAC name is 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid
PubChem CID106502835
Molecular FormulaC12H6ClF3N2O3
Molecular Weight318.64 g/mol
Exact Mass318.00
IUPAC Name2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid
SMILESO=C(O)c1cc(Oc2nccc(C(F)(F)F)n2)ccc1Cl
InChIInChI=1S/C12H6ClF3N2O3/c13-8-2-1-6(5-7(8)10(19)20)21-11-17-4-3-9(18-11)12(14,15)16/h1-5H,(H,19,20)
InChIKeyAZJWEOPMEVPNAA-UHFFFAOYSA-N
XLogP3.64
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid?
The IUPAC name of 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid (CID 106502835) is 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid?
The canonical SMILES for 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid is O=C(O)c1cc(Oc2nccc(C(F)(F)F)n2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid?
The InChIKey is AZJWEOPMEVPNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O3/c13-8-2-1-6(5-7(8)10(19)20)21-11-17-4-3-9(18-11)12(14,15)16/h1-5H,(H,19,20).
What are the key properties of 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid?
2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid has a molecular weight of 318.64 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid is sourced from PubChem (CID 106502835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).