5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine

C12H17F2N3 — CID 118500406

IUPAC5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine
SMILESCN1CCC(c2ncc(C(C)(F)F)cn2)CC1
InChIInChI=1S/C12H17F2N3/c1-12(13,14)10-7-15-11(16-8-10)9-3-5-17(2)6-4-9/h7-9H,3-6H2,1-2H3
InChIKeyMDSFXNOCVBQANX-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.40
Rot. Bonds2

About 5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine

5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine (PubChem CID 118500406) has the molecular formula C12H17F2N3 and a molecular weight of 241.28 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine
PubChem CID118500406
Molecular FormulaC12H17F2N3
Molecular Weight241.28 g/mol
Exact Mass241.14
IUPAC Name5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine
SMILESCN1CCC(c2ncc(C(C)(F)F)cn2)CC1
InChIInChI=1S/C12H17F2N3/c1-12(13,14)10-7-15-11(16-8-10)9-3-5-17(2)6-4-9/h7-9H,3-6H2,1-2H3
InChIKeyMDSFXNOCVBQANX-UHFFFAOYSA-N
XLogP2.40
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine?
The IUPAC name of 5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine (CID 118500406) is 5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine.
What is the SMILES notation for 5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine?
The canonical SMILES for 5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine is CN1CCC(c2ncc(C(C)(F)F)cn2)CC1.
What is the InChIKey of 5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine?
The InChIKey is MDSFXNOCVBQANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3/c1-12(13,14)10-7-15-11(16-8-10)9-3-5-17(2)6-4-9/h7-9H,3-6H2,1-2H3.
What are the key properties of 5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine?
5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine has a molecular weight of 241.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrimidine is sourced from PubChem (CID 118500406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).