2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid

C8H4F3N3O2 — CID 123450666

IUPAC2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid
SMILESN#CC(C(=O)O)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H4F3N3O2/c9-8(10,11)5-1-2-13-6(14-5)4(3-12)7(15)16/h1-2,4H,(H,15,16)
InChIKeyKSAIBYJNLOCYRI-UHFFFAOYSA-N
MW231.13 g/mol
LogP1.19
Rot. Bonds2

About 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid

2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid (PubChem CID 123450666) has the molecular formula C8H4F3N3O2 and a molecular weight of 231.13 g/mol. Its IUPAC name is 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid
PubChem CID123450666
Molecular FormulaC8H4F3N3O2
Molecular Weight231.13 g/mol
Exact Mass231.03
IUPAC Name2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid
SMILESN#CC(C(=O)O)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H4F3N3O2/c9-8(10,11)5-1-2-13-6(14-5)4(3-12)7(15)16/h1-2,4H,(H,15,16)
InChIKeyKSAIBYJNLOCYRI-UHFFFAOYSA-N
XLogP1.19
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid (CID 123450666) is 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid is N#CC(C(=O)O)c1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid?
The InChIKey is KSAIBYJNLOCYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O2/c9-8(10,11)5-1-2-13-6(14-5)4(3-12)7(15)16/h1-2,4H,(H,15,16).
What are the key properties of 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid?
2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid has a molecular weight of 231.13 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 123450666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).