2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol

C16H24F2N2O — CID 111487620

IUPAC2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol
SMILESCc1cc(C)cc(C(O)CN2CCN(CC(F)F)CC2)c1
InChIInChI=1S/C16H24F2N2O/c1-12-7-13(2)9-14(8-12)15(21)10-19-3-5-20(6-4-19)11-16(17)18/h7-9,15-16,21H,3-6,10-11H2,1-2H3
InChIKeyNMAQEWUOJCYWET-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.22
Rot. Bonds5

About 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol

2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol (PubChem CID 111487620) has the molecular formula C16H24F2N2O and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol
PubChem CID111487620
Molecular FormulaC16H24F2N2O
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol
SMILESCc1cc(C)cc(C(O)CN2CCN(CC(F)F)CC2)c1
InChIInChI=1S/C16H24F2N2O/c1-12-7-13(2)9-14(8-12)15(21)10-19-3-5-20(6-4-19)11-16(17)18/h7-9,15-16,21H,3-6,10-11H2,1-2H3
InChIKeyNMAQEWUOJCYWET-UHFFFAOYSA-N
XLogP2.22
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 111476069
2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol
CID 79040152
2-(4-tert-butylpiperazin-1-yl)-1-(3,5-dimethylphenyl)ethanol
CID 79037151
1-(3,5-dimethylphenyl)-2-(4,4-dimethylpiperidin-1-yl)ethanol
CID 79037737
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
CID 110910508
1-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]ethanol
CID 111476430
1-(3,5-dimethylphenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanol
CID 79037989
2-(aziridin-1-yl)-1-(4-methylphenyl)ethanol
CID 82125221
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(3,5-dimethylphenyl)ethanol
CID 103936749
1-(3,5-difluorophenyl)-2-piperidin-1-ylethanol
CID 56771128
1-(3,5-dimethylphenyl)-2-[4-(oxan-4-yloxy)piperidin-1-yl]ethanol
CID 111476827
1-(3-methylphenyl)-2-piperazin-1-ylethanol
CID 3677974

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol?
The IUPAC name of 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol (CID 111487620) is 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol.
What is the SMILES notation for 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol?
The canonical SMILES for 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol is Cc1cc(C)cc(C(O)CN2CCN(CC(F)F)CC2)c1.
What is the InChIKey of 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol?
The InChIKey is NMAQEWUOJCYWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O/c1-12-7-13(2)9-14(8-12)15(21)10-19-3-5-20(6-4-19)11-16(17)18/h7-9,15-16,21H,3-6,10-11H2,1-2H3.
What are the key properties of 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol?
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol has a molecular weight of 298.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol is sourced from PubChem (CID 111487620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).