(3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

C15H22F2N2O — CID 171178091

IUPAC(3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESCc1ccc(C)c([C@H](N2CCNCC2)C(F)(F)CO)c1
InChIInChI=1S/C15H22F2N2O/c1-11-3-4-12(2)13(9-11)14(15(16,17)10-20)19-7-5-18-6-8-19/h3-4,9,14,18,20H,5-8,10H2,1-2H3/t14-/m0/s1
InChIKeyLVMCMKFWDMKBME-AWEZNQCLSA-N
MW284.35 g/mol
LogP1.88
Rot. Bonds4

About (3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

(3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (PubChem CID 171178091) has the molecular formula C15H22F2N2O and a molecular weight of 284.35 g/mol. Its IUPAC name is (3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
PubChem CID171178091
Molecular FormulaC15H22F2N2O
Molecular Weight284.35 g/mol
Exact Mass284.17
IUPAC Name(3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESCc1ccc(C)c([C@H](N2CCNCC2)C(F)(F)CO)c1
InChIInChI=1S/C15H22F2N2O/c1-11-3-4-12(2)13(9-11)14(15(16,17)10-20)19-7-5-18-6-8-19/h3-4,9,14,18,20H,5-8,10H2,1-2H3/t14-/m0/s1
InChIKeyLVMCMKFWDMKBME-AWEZNQCLSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171181466
(3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171175601
1-[(1S)-1-(2,5-dimethylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178089
2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol
CID 171189973
(3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171179192
(3R)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171179344
(2R)-2-(2,5-dimethylphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183677
(3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175992
1-[(1R)-1-(2,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171173102
(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178966
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171175104
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171178509

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (CID 171178091) is (3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is Cc1ccc(C)c([C@H](N2CCNCC2)C(F)(F)CO)c1.
What is the InChIKey of (3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The InChIKey is LVMCMKFWDMKBME-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22F2N2O/c1-11-3-4-12(2)13(9-11)14(15(16,17)10-20)19-7-5-18-6-8-19/h3-4,9,14,18,20H,5-8,10H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol has a molecular weight of 284.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171178091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).