(3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

C14H20Cl2F2N2O — CID 171177440

IUPAC(3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCc1cccc(Cl)c1[C@H](N1CCNCC1)C(F)(F)CO.Cl
InChIInChI=1S/C14H19ClF2N2O.ClH/c1-10-3-2-4-11(15)12(10)13(14(16,17)9-20)19-7-5-18-6-8-19;/h2-4,13,18,20H,5-9H2,1H3;1H/t13-;/m0./s1
InChIKeyQHAUFLGGIRZOKS-ZOWNYOTGSA-N
MW341.23 g/mol
LogP2.64
Rot. Bonds4

About (3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171177440) has the molecular formula C14H20Cl2F2N2O and a molecular weight of 341.23 g/mol. Its IUPAC name is (3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171177440
Molecular FormulaC14H20Cl2F2N2O
Molecular Weight341.23 g/mol
Exact Mass340.09
IUPAC Name(3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCc1cccc(Cl)c1[C@H](N1CCNCC1)C(F)(F)CO.Cl
InChIInChI=1S/C14H19ClF2N2O.ClH/c1-10-3-2-4-11(15)12(10)13(14(16,17)9-20)19-7-5-18-6-8-19;/h2-4,13,18,20H,5-9H2,1H3;1H/t13-;/m0./s1
InChIKeyQHAUFLGGIRZOKS-ZOWNYOTGSA-N
XLogP2.64
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.64
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-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175992
1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171177438
1-[(1R)-1-(2-chloro-6-methylphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172187
(3R)-3-(2,6-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178786
(3S)-3-(3-chloro-2,6-difluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176983
(3R)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180577
(3R)-3-(2-chloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175887
(3S)-3-(2,3-dichloro-6-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171177983
(3R)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180433
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171177440) is (3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cc1cccc(Cl)c1[C@H](N1CCNCC1)C(F)(F)CO.Cl.
What is the InChIKey of (3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is QHAUFLGGIRZOKS-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H19ClF2N2O.ClH/c1-10-3-2-4-11(15)12(10)13(14(16,17)9-20)19-7-5-18-6-8-19;/h2-4,13,18,20H,5-9H2,1H3;1H/t13-;/m0./s1.
What are the key properties of (3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 341.23 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chloro-6-methylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171177440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).