(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

C13H19ClF2N2O — CID 171178859

IUPAC(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@H](c1ccccc1)N1CCNCC1
InChIInChI=1S/C13H18F2N2O.ClH/c14-13(15,10-18)12(11-4-2-1-3-5-11)17-8-6-16-7-9-17;/h1-5,12,16,18H,6-10H2;1H/t12-;/m0./s1
InChIKeyCDVFBEYJLWBRSZ-YDALLXLXSA-N
MW292.76 g/mol
LogP1.68
Rot. Bonds4

About (3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171178859) has the molecular formula C13H19ClF2N2O and a molecular weight of 292.76 g/mol. Its IUPAC name is (3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171178859
Molecular FormulaC13H19ClF2N2O
Molecular Weight292.76 g/mol
Exact Mass292.12
IUPAC Name(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@H](c1ccccc1)N1CCNCC1
InChIInChI=1S/C13H18F2N2O.ClH/c14-13(15,10-18)12(11-4-2-1-3-5-11)17-8-6-16-7-9-17;/h1-5,12,16,18H,6-10H2;1H/t12-;/m0./s1
InChIKeyCDVFBEYJLWBRSZ-YDALLXLXSA-N
XLogP1.68
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2,2-difluoro-3-(4-phenoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171176910
(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171178427
(3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171177481
(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181034
(3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176371
(3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178104
(3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
CID 171176311
(3R)-2,2-difluoro-3-piperazin-1-yl-3-(4-trimethylsilyloxyphenyl)propan-1-ol;hydrochloride
CID 171179973
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171174977
(3R)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171179344
(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171174948
(3S)-3-(2,6-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175992

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171178859) is (3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.OCC(F)(F)[C@H](c1ccccc1)N1CCNCC1.
What is the InChIKey of (3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is CDVFBEYJLWBRSZ-YDALLXLXSA-N. The full InChI is InChI=1S/C13H18F2N2O.ClH/c14-13(15,10-18)12(11-4-2-1-3-5-11)17-8-6-16-7-9-17;/h1-5,12,16,18H,6-10H2;1H/t12-;/m0./s1.
What are the key properties of (3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 292.76 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171178859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).