(3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

C14H19ClF4N2O2 — CID 171176371

IUPAC(3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@H](c1ccc(OC(F)F)cc1)N1CCNCC1
InChIInChI=1S/C14H18F4N2O2.ClH/c15-13(16)22-11-3-1-10(2-4-11)12(14(17,18)9-21)20-7-5-19-6-8-20;/h1-4,12-13,19,21H,5-9H2;1H/t12-;/m0./s1
InChIKeyZFFUCLHOKBRDTI-YDALLXLXSA-N
MW358.76 g/mol
LogP2.28
Rot. Bonds6

About (3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171176371) has the molecular formula C14H19ClF4N2O2 and a molecular weight of 358.76 g/mol. Its IUPAC name is (3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171176371
Molecular FormulaC14H19ClF4N2O2
Molecular Weight358.76 g/mol
Exact Mass358.11
IUPAC Name(3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@H](c1ccc(OC(F)F)cc1)N1CCNCC1
InChIInChI=1S/C14H18F4N2O2.ClH/c15-13(16)22-11-3-1-10(2-4-11)12(14(17,18)9-21)20-7-5-19-6-8-20;/h1-4,12-13,19,21H,5-9H2;1H/t12-;/m0./s1
InChIKeyZFFUCLHOKBRDTI-YDALLXLXSA-N
XLogP2.28
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine
CID 171179796
(3R)-2,2-difluoro-3-piperazin-1-yl-3-(4-trimethylsilyloxyphenyl)propan-1-ol;hydrochloride
CID 171179973
(3S)-2,2-difluoro-3-(4-phenoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171176910
1-[(1S)-1-[4-(difluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171278260
(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171178427
(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178859
(3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171177481
(3S)-2,2-difluoro-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175129
(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181034
(3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178104
(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride
CID 171190160
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171174977

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171176371) is (3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.OCC(F)(F)[C@H](c1ccc(OC(F)F)cc1)N1CCNCC1.
What is the InChIKey of (3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is ZFFUCLHOKBRDTI-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18F4N2O2.ClH/c15-13(16)22-11-3-1-10(2-4-11)12(14(17,18)9-21)20-7-5-19-6-8-20;/h1-4,12-13,19,21H,5-9H2;1H/t12-;/m0./s1.
What are the key properties of (3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 358.76 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171176371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).