1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol

C12H16F2N2O — CID 114216521

IUPAC1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(C2CCC(F)(F)C2)ncc1C(C)O
InChIInChI=1S/C12H16F2N2O/c1-7-10(8(2)17)6-15-11(16-7)9-3-4-12(13,14)5-9/h6,8-9,17H,3-5H2,1-2H3
InChIKeyAHVLKUPAATZWAK-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.74
Rot. Bonds2

About 1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol

1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol (PubChem CID 114216521) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol
PubChem CID114216521
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(C2CCC(F)(F)C2)ncc1C(C)O
InChIInChI=1S/C12H16F2N2O/c1-7-10(8(2)17)6-15-11(16-7)9-3-4-12(13,14)5-9/h6,8-9,17H,3-5H2,1-2H3
InChIKeyAHVLKUPAATZWAK-UHFFFAOYSA-N
XLogP2.74
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol?
The IUPAC name of 1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol (CID 114216521) is 1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol.
What is the SMILES notation for 1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol?
The canonical SMILES for 1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol is Cc1nc(C2CCC(F)(F)C2)ncc1C(C)O.
What is the InChIKey of 1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol?
The InChIKey is AHVLKUPAATZWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-7-10(8(2)17)6-15-11(16-7)9-3-4-12(13,14)5-9/h6,8-9,17H,3-5H2,1-2H3.
What are the key properties of 1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol?
1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol has a molecular weight of 242.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol is sourced from PubChem (CID 114216521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).