4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid

C16H12F6N2O3 — CID 126609896

IUPAC4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid
SMILESCC(F)(F)COC(F)(c1nc(-c2ccccc2)ncc1C(=O)O)C(F)(F)F
InChIInChI=1S/C16H12F6N2O3/c1-14(17,18)8-27-15(19,16(20,21)22)11-10(13(25)26)7-23-12(24-11)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,25,26)
InChIKeyHSZVZHVIHMIOHC-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.20
Rot. Bonds6

About 4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid

4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid (PubChem CID 126609896) has the molecular formula C16H12F6N2O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid
PubChem CID126609896
Molecular FormulaC16H12F6N2O3
Molecular Weight394.27 g/mol
Exact Mass394.08
IUPAC Name4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid
SMILESCC(F)(F)COC(F)(c1nc(-c2ccccc2)ncc1C(=O)O)C(F)(F)F
InChIInChI=1S/C16H12F6N2O3/c1-14(17,18)8-27-15(19,16(20,21)22)11-10(13(25)26)7-23-12(24-11)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,25,26)
InChIKeyHSZVZHVIHMIOHC-UHFFFAOYSA-N
XLogP4.20
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid (CID 126609896) is 4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid is CC(F)(F)COC(F)(c1nc(-c2ccccc2)ncc1C(=O)O)C(F)(F)F.
What is the InChIKey of 4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid?
The InChIKey is HSZVZHVIHMIOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2O3/c1-14(17,18)8-27-15(19,16(20,21)22)11-10(13(25)26)7-23-12(24-11)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,25,26).
What are the key properties of 4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid?
4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid has a molecular weight of 394.27 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoropropoxy)-1,2,2,2-tetrafluoroethyl]-2-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 126609896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).