6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid

C12H6ClF3N2O2 — CID 67218371

IUPAC6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1
InChIInChI=1S/C12H6ClF3N2O2/c13-8-3-6(1-2-7(8)12(14,15)16)9-4-10(11(19)20)18-5-17-9/h1-5H,(H,19,20)
InChIKeyBVOLUGUYUAIQGU-UHFFFAOYSA-N
MW302.64 g/mol
LogP3.51
Rot. Bonds2

About 6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid

6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 67218371) has the molecular formula C12H6ClF3N2O2 and a molecular weight of 302.64 g/mol. Its IUPAC name is 6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
PubChem CID67218371
Molecular FormulaC12H6ClF3N2O2
Molecular Weight302.64 g/mol
Exact Mass302.01
IUPAC Name6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1
InChIInChI=1S/C12H6ClF3N2O2/c13-8-3-6(1-2-7(8)12(14,15)16)9-4-10(11(19)20)18-5-17-9/h1-5H,(H,19,20)
InChIKeyBVOLUGUYUAIQGU-UHFFFAOYSA-N
XLogP3.51
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid (CID 67218371) is 6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid is O=C(O)c1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1.
What is the InChIKey of 6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is BVOLUGUYUAIQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O2/c13-8-3-6(1-2-7(8)12(14,15)16)9-4-10(11(19)20)18-5-17-9/h1-5H,(H,19,20).
What are the key properties of 6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 302.64 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 67218371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).