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

C13H18F2N2O — CID 114216525

IUPAC(1S)-1-[2-(3,3-difluorocyclohexyl)-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(C2CCCC(F)(F)C2)ncc1[C@H](C)O
InChIInChI=1S/C13H18F2N2O/c1-8-11(9(2)18)7-16-12(17-8)10-4-3-5-13(14,15)6-10/h7,9-10,18H,3-6H2,1-2H3/t9-,10?/m0/s1
InChIKeyLGSDIOJZFUGDFI-RGURZIINSA-N
MW256.30 g/mol
LogP3.13
Rot. Bonds2

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

(1S)-1-[2-(3,3-difluorocyclohexyl)-4-methylpyrimidin-5-yl]ethanol (PubChem CID 114216525) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is (1S)-1-[2-(3,3-difluorocyclohexyl)-4-methylpyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-(3,3-difluorocyclohexyl)-4-methylpyrimidin-5-yl]ethanol
PubChem CID114216525
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(1S)-1-[2-(3,3-difluorocyclohexyl)-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(C2CCCC(F)(F)C2)ncc1[C@H](C)O
InChIInChI=1S/C13H18F2N2O/c1-8-11(9(2)18)7-16-12(17-8)10-4-3-5-13(14,15)6-10/h7,9-10,18H,3-6H2,1-2H3/t9-,10?/m0/s1
InChIKeyLGSDIOJZFUGDFI-RGURZIINSA-N
XLogP3.13
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(3,3-difluorocyclohexyl)-4-methylpyrimidin-5-yl]ethanol?
The IUPAC name of (1S)-1-[2-(3,3-difluorocyclohexyl)-4-methylpyrimidin-5-yl]ethanol (CID 114216525) is (1S)-1-[2-(3,3-difluorocyclohexyl)-4-methylpyrimidin-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[2-(3,3-difluorocyclohexyl)-4-methylpyrimidin-5-yl]ethanol?
The canonical SMILES for (1S)-1-[2-(3,3-difluorocyclohexyl)-4-methylpyrimidin-5-yl]ethanol is Cc1nc(C2CCCC(F)(F)C2)ncc1[C@H](C)O.
What is the InChIKey of (1S)-1-[2-(3,3-difluorocyclohexyl)-4-methylpyrimidin-5-yl]ethanol?
The InChIKey is LGSDIOJZFUGDFI-RGURZIINSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-8-11(9(2)18)7-16-12(17-8)10-4-3-5-13(14,15)6-10/h7,9-10,18H,3-6H2,1-2H3/t9-,10?/m0/s1.
What are the key properties of (1S)-1-[2-(3,3-difluorocyclohexyl)-4-methylpyrimidin-5-yl]ethanol?
(1S)-1-[2-(3,3-difluorocyclohexyl)-4-methylpyrimidin-5-yl]ethanol has a molecular weight of 256.30 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(3,3-difluorocyclohexyl)-4-methylpyrimidin-5-yl]ethanol is sourced from PubChem (CID 114216525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).