2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol

C15H22F2N2O — CID 117457896

IUPAC2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
SMILESCC(C)c1cc(CN2CCNCC2)c(O)c(C(F)F)c1
InChIInChI=1S/C15H22F2N2O/c1-10(2)11-7-12(9-19-5-3-18-4-6-19)14(20)13(8-11)15(16)17/h7-8,10,15,18,20H,3-6,9H2,1-2H3
InChIKeyOGQUWRIVEJVDKE-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.86
Rot. Bonds4

About 2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol

2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol (PubChem CID 117457896) has the molecular formula C15H22F2N2O and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol.

Molecular Properties

Compound Name2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
PubChem CID117457896
Molecular FormulaC15H22F2N2O
Molecular Weight284.35 g/mol
Exact Mass284.17
IUPAC Name2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
SMILESCC(C)c1cc(CN2CCNCC2)c(O)c(C(F)F)c1
InChIInChI=1S/C15H22F2N2O/c1-10(2)11-7-12(9-19-5-3-18-4-6-19)14(20)13(8-11)15(16)17/h7-8,10,15,18,20H,3-6,9H2,1-2H3
InChIKeyOGQUWRIVEJVDKE-UHFFFAOYSA-N
XLogP2.86
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
CID 117425704
1-[(2,3-dimethyl-5-propan-2-ylphenyl)methyl]piperazine
CID 117368977
2,6-bis(morpholin-4-ylmethyl)-4-propan-2-ylphenol
CID 3338042
1-[[2-(difluoromethyl)-5-methylphenyl]methyl]piperazine
CID 84701977
1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 55028009
1-[[5-(difluoromethyl)-2,4-dimethoxyphenyl]methyl]piperazine
CID 117461783
1-[[5-chloro-2-(difluoromethyl)phenyl]methyl]piperazine
CID 117406204
2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol
CID 170744074
1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 82498363
1-[[3-(difluoromethyl)-2-methoxy-5-methylphenyl]methyl]piperazine
CID 117429093
4-(piperazin-1-ylmethyl)benzene-1,2,3-triol
CID 12900434
1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine
CID 117395462

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol?
The IUPAC name of 2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol (CID 117457896) is 2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol.
What is the SMILES notation for 2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol?
The canonical SMILES for 2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol is CC(C)c1cc(CN2CCNCC2)c(O)c(C(F)F)c1.
What is the InChIKey of 2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol?
The InChIKey is OGQUWRIVEJVDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2O/c1-10(2)11-7-12(9-19-5-3-18-4-6-19)14(20)13(8-11)15(16)17/h7-8,10,15,18,20H,3-6,9H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol?
2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol has a molecular weight of 284.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol is sourced from PubChem (CID 117457896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).