4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride

C13H19ClF2N2O — CID 171182505

IUPAC4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
SMILESCc1cc(F)cc([C@H](CF)N2CCNCC2)c1O.Cl
InChIInChI=1S/C13H18F2N2O.ClH/c1-9-6-10(15)7-11(13(9)18)12(8-14)17-4-2-16-3-5-17;/h6-7,12,16,18H,2-5,8H2,1H3;1H/t12-;/m0./s1
InChIKeyXERWEPLZOXPQAS-YDALLXLXSA-N
MW292.76 g/mol
LogP2.18
Rot. Bonds3

About 4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride

4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride (PubChem CID 171182505) has the molecular formula C13H19ClF2N2O and a molecular weight of 292.76 g/mol. Its IUPAC name is 4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
PubChem CID171182505
Molecular FormulaC13H19ClF2N2O
Molecular Weight292.76 g/mol
Exact Mass292.12
IUPAC Name4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
SMILESCc1cc(F)cc([C@H](CF)N2CCNCC2)c1O.Cl
InChIInChI=1S/C13H18F2N2O.ClH/c1-9-6-10(15)7-11(13(9)18)12(8-14)17-4-2-16-3-5-17;/h6-7,12,16,18H,2-5,8H2,1H3;1H/t12-;/m0./s1
InChIKeyXERWEPLZOXPQAS-YDALLXLXSA-N
XLogP2.18
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171298366
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171164807
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288255
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride
CID 171182787
4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299645
4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171297846
1-[(1R)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;hydrochloride
CID 171182420
4-chloro-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
CID 171183229
4-chloro-2-methyl-6-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171172752
1-[(1R)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine
CID 171182419
1-[(1S)-1-(3,5-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181888
4-fluoro-2-methoxy-6-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171299716

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride?
The IUPAC name of 4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride (CID 171182505) is 4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride.
What is the SMILES notation for 4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride?
The canonical SMILES for 4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride is Cc1cc(F)cc([C@H](CF)N2CCNCC2)c1O.Cl.
What is the InChIKey of 4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride?
The InChIKey is XERWEPLZOXPQAS-YDALLXLXSA-N. The full InChI is InChI=1S/C13H18F2N2O.ClH/c1-9-6-10(15)7-11(13(9)18)12(8-14)17-4-2-16-3-5-17;/h6-7,12,16,18H,2-5,8H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride?
4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride has a molecular weight of 292.76 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride is sourced from PubChem (CID 171182505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).