1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid

C11H12F3N3O2 — CID 135382266

IUPAC1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(F)c(C(F)F)n2)CC1
InChIInChI=1S/C11H12F3N3O2/c12-7-5-15-11(16-8(7)9(13)14)17-3-1-6(2-4-17)10(18)19/h5-6,9H,1-4H2,(H,18,19)
InChIKeyPRIPYLGEOCULSR-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.85
Rot. Bonds3

About 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 135382266) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID135382266
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(F)c(C(F)F)n2)CC1
InChIInChI=1S/C11H12F3N3O2/c12-7-5-15-11(16-8(7)9(13)14)17-3-1-6(2-4-17)10(18)19/h5-6,9H,1-4H2,(H,18,19)
InChIKeyPRIPYLGEOCULSR-UHFFFAOYSA-N
XLogP1.85
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid (CID 135382266) is 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncc(F)c(C(F)F)n2)CC1.
What is the InChIKey of 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is PRIPYLGEOCULSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c12-7-5-15-11(16-8(7)9(13)14)17-3-1-6(2-4-17)10(18)19/h5-6,9H,1-4H2,(H,18,19).
What are the key properties of 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 275.23 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 135382266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).