1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one

C21H32F2N2O2 — CID 11164961

IUPAC1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one
SMILESCCCCCCCC(O)C(F)(F)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H32F2N2O2/c1-2-3-4-5-9-12-19(26)21(22,23)20(27)25-15-13-24(14-16-25)17-18-10-7-6-8-11-18/h6-8,10-11,19,26H,2-5,9,12-17H2,1H3
InChIKeyIEEIKLMANXRUKQ-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.69
Rot. Bonds10

About 1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one

1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one (PubChem CID 11164961) has the molecular formula C21H32F2N2O2 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one
PubChem CID11164961
Molecular FormulaC21H32F2N2O2
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one
SMILESCCCCCCCC(O)C(F)(F)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H32F2N2O2/c1-2-3-4-5-9-12-19(26)21(22,23)20(27)25-15-13-24(14-16-25)17-18-10-7-6-8-11-18/h6-8,10-11,19,26H,2-5,9,12-17H2,1H3
InChIKeyIEEIKLMANXRUKQ-UHFFFAOYSA-N
XLogP3.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2,2-difluoro-3-hydroxy-5-phenylpentanamide
CID 17761922
2-Methyl-4-(4-{[4-(2,2,2-trifluoroethyl)-1-piperazinyl]carbonyl}phenyl)-2-butanol
CID 70738505
(1R,3S)-3-({4-[4-(trifluoromethyl)benzyl]piperazin-1-yl}carbonyl)cyclohexanol
CID 91775741
trans-3-({4-[4-(Trifluoromethyl)benzyl]piperazin-1-yl}carbonyl)cyclohexanol
CID 91793666
(2R*,3R*)-N-Benzyl-2-((S*)-1-hydroxy-3-phenylpropyl)-3-(trifluoromethyl)glutarimide
CID 139188975
1-Benzyl-3-[cyclohexyl(hydroxy)methyl]piperidin-2-one
CID 76308777
1-Benzyl-3-(1-hydroxyheptyl)piperidin-2-one
CID 76312467
1-Benzyl-3-(1-hydroxy-4-methylpentyl)piperidin-2-one
CID 76323321
1-benzyl-4-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3,3-dimethylpiperazin-2-one
CID 164632922
Propan-1-one, 1-(4-benzyl-1-piperazinyl)-2-fluoro-3-hydroxy-
CID 562624
(4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide
CID 59356508
(3R,4S)-2,2-difluoro-3-hydroxy-4-methyl-N-[(1S)-1-phenylethyl]heptanamide
CID 66680052

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one (CID 11164961) is 1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one is CCCCCCCC(O)C(F)(F)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one?
The InChIKey is IEEIKLMANXRUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N2O2/c1-2-3-4-5-9-12-19(26)21(22,23)20(27)25-15-13-24(14-16-25)17-18-10-7-6-8-11-18/h6-8,10-11,19,26H,2-5,9,12-17H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one?
1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one has a molecular weight of 382.50 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxydecan-1-one is sourced from PubChem (CID 11164961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).