(3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

C15H22F2N2O — CID 171175992

IUPAC(3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESCc1cccc(C)c1[C@H](N1CCNCC1)C(F)(F)CO
InChIInChI=1S/C15H22F2N2O/c1-11-4-3-5-12(2)13(11)14(15(16,17)10-20)19-8-6-18-7-9-19/h3-5,14,18,20H,6-10H2,1-2H3/t14-/m0/s1
InChIKeyMTBUJLASTHOIGA-AWEZNQCLSA-N
MW284.35 g/mol
LogP1.88
Rot. Bonds4

About (3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

(3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (PubChem CID 171175992) has the molecular formula C15H22F2N2O and a molecular weight of 284.35 g/mol. Its IUPAC name is (3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
PubChem CID171175992
Molecular FormulaC15H22F2N2O
Molecular Weight284.35 g/mol
Exact Mass284.17
IUPAC Name(3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESCc1cccc(C)c1[C@H](N1CCNCC1)C(F)(F)CO
InChIInChI=1S/C15H22F2N2O/c1-11-4-3-5-12(2)13(11)14(15(16,17)10-20)19-8-6-18-7-9-19/h3-5,14,18,20H,6-10H2,1-2H3/t14-/m0/s1
InChIKeyMTBUJLASTHOIGA-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-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171179344
(3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177440
(3R)-3-(2,6-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178786
(3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171179192
(3R)-3-(2-bromo-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179151
(3R)-2,2-difluoro-3-(2-fluoro-6-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180842
(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178859
(3R)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171181466
(3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178091
(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171178427
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol
CID 171175024
(3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171175601

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (CID 171175992) is (3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is Cc1cccc(C)c1[C@H](N1CCNCC1)C(F)(F)CO.
What is the InChIKey of (3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The InChIKey is MTBUJLASTHOIGA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22F2N2O/c1-11-4-3-5-12(2)13(11)14(15(16,17)10-20)19-8-6-18-7-9-19/h3-5,14,18,20H,6-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(2,6-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-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171175992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).