2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid

C12H5ClF4N2O4 — CID 12056785

IUPAC2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid
SMILESO=C(O)c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C12H5ClF4N2O4/c13-5-2-6(14)7(1-4(5)10(21)22)19-9(20)3-8(12(15,16)17)18-11(19)23/h1-3H,(H,18,23)(H,21,22)
InChIKeyPAETVAJDKDGTJH-UHFFFAOYSA-N
MW352.63 g/mol
LogP2.04
Rot. Bonds2

About 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid

2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid (PubChem CID 12056785) has the molecular formula C12H5ClF4N2O4 and a molecular weight of 352.63 g/mol. Its IUPAC name is 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid
PubChem CID12056785
Molecular FormulaC12H5ClF4N2O4
Molecular Weight352.63 g/mol
Exact Mass351.99
IUPAC Name2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid
SMILESO=C(O)c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C12H5ClF4N2O4/c13-5-2-6(14)7(1-4(5)10(21)22)19-9(20)3-8(12(15,16)17)18-11(19)23/h1-3H,(H,18,23)(H,21,22)
InChIKeyPAETVAJDKDGTJH-UHFFFAOYSA-N
XLogP2.04
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.63
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid?
The IUPAC name of 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid (CID 12056785) is 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid?
The canonical SMILES for 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid is O=C(O)c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl.
What is the InChIKey of 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid?
The InChIKey is PAETVAJDKDGTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF4N2O4/c13-5-2-6(14)7(1-4(5)10(21)22)19-9(20)3-8(12(15,16)17)18-11(19)23/h1-3H,(H,18,23)(H,21,22).
What are the key properties of 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid?
2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid has a molecular weight of 352.63 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 12056785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).