5-(1,1-difluorobutyl)-2-methylpyrimidine

C9H12F2N2 — CID 177243593

IUPAC5-(1,1-difluorobutyl)-2-methylpyrimidine
SMILESCCCC(F)(F)c1cnc(C)nc1
InChIInChI=1S/C9H12F2N2/c1-3-4-9(10,11)8-5-12-7(2)13-6-8/h5-6H,3-4H2,1-2H3
InChIKeyIARFLIHBHUBYBH-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.68
Rot. Bonds3

About 5-(1,1-difluorobutyl)-2-methylpyrimidine

5-(1,1-difluorobutyl)-2-methylpyrimidine (PubChem CID 177243593) has the molecular formula C9H12F2N2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-(1,1-difluorobutyl)-2-methylpyrimidine.

Molecular Properties

Compound Name5-(1,1-difluorobutyl)-2-methylpyrimidine
PubChem CID177243593
Molecular FormulaC9H12F2N2
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name5-(1,1-difluorobutyl)-2-methylpyrimidine
SMILESCCCC(F)(F)c1cnc(C)nc1
InChIInChI=1S/C9H12F2N2/c1-3-4-9(10,11)8-5-12-7(2)13-6-8/h5-6H,3-4H2,1-2H3
InChIKeyIARFLIHBHUBYBH-UHFFFAOYSA-N
XLogP2.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluorobutyl)-2-methylpyrimidine?
The IUPAC name of 5-(1,1-difluorobutyl)-2-methylpyrimidine (CID 177243593) is 5-(1,1-difluorobutyl)-2-methylpyrimidine.
What is the SMILES notation for 5-(1,1-difluorobutyl)-2-methylpyrimidine?
The canonical SMILES for 5-(1,1-difluorobutyl)-2-methylpyrimidine is CCCC(F)(F)c1cnc(C)nc1.
What is the InChIKey of 5-(1,1-difluorobutyl)-2-methylpyrimidine?
The InChIKey is IARFLIHBHUBYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2/c1-3-4-9(10,11)8-5-12-7(2)13-6-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-(1,1-difluorobutyl)-2-methylpyrimidine?
5-(1,1-difluorobutyl)-2-methylpyrimidine has a molecular weight of 186.21 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluorobutyl)-2-methylpyrimidine is sourced from PubChem (CID 177243593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).