4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride

C17H21ClF2N2O2 — CID 171180287

IUPAC4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@@H](c1ccc(O)c2ccccc12)N1CCNCC1
InChIInChI=1S/C17H20F2N2O2.ClH/c18-17(19,11-22)16(21-9-7-20-8-10-21)14-5-6-15(23)13-4-2-1-3-12(13)14;/h1-6,16,20,22-23H,7-11H2;1H/t16-;/m1./s1
InChIKeyOQTSKUMTGOATKS-PKLMIRHRSA-N
MW358.82 g/mol
LogP2.54
Rot. Bonds4

About 4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride

4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride (PubChem CID 171180287) has the molecular formula C17H21ClF2N2O2 and a molecular weight of 358.82 g/mol. Its IUPAC name is 4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride
PubChem CID171180287
Molecular FormulaC17H21ClF2N2O2
Molecular Weight358.82 g/mol
Exact Mass358.13
IUPAC Name4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride
SMILESCl.OCC(F)(F)[C@@H](c1ccc(O)c2ccccc12)N1CCNCC1
InChIInChI=1S/C17H20F2N2O2.ClH/c18-17(19,11-22)16(21-9-7-20-8-10-21)14-5-6-15(23)13-4-2-1-3-12(13)14;/h1-6,16,20,22-23H,7-11H2;1H/t16-;/m1./s1
InChIKeyOQTSKUMTGOATKS-PKLMIRHRSA-N
XLogP2.54
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]naphthalen-1-ol
CID 171190699
4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride
CID 171171355
4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]naphthalen-1-ol;hydrochloride
CID 171183518
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]naphthalen-1-ol;dihydrochloride
CID 171279766
(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178859
5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171179443
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
(3S)-2,2-difluoro-3-[3-fluoro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177518
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol
CID 171175024
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride
CID 171189799
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 4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride?
The IUPAC name of 4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride (CID 171180287) is 4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride.
What is the SMILES notation for 4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride?
The canonical SMILES for 4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride is Cl.OCC(F)(F)[C@@H](c1ccc(O)c2ccccc12)N1CCNCC1.
What is the InChIKey of 4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride?
The InChIKey is OQTSKUMTGOATKS-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H20F2N2O2.ClH/c18-17(19,11-22)16(21-9-7-20-8-10-21)14-5-6-15(23)13-4-2-1-3-12(13)14;/h1-6,16,20,22-23H,7-11H2;1H/t16-;/m1./s1.
What are the key properties of 4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride?
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride has a molecular weight of 358.82 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride is sourced from PubChem (CID 171180287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).