2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride

C13H19Cl2FN2O2 — CID 171182151

IUPAC2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@@H](CF)N2CCNCC2)cc(Cl)c1O.Cl
InChIInChI=1S/C13H18ClFN2O2.ClH/c1-19-12-7-9(6-10(14)13(12)18)11(8-15)17-4-2-16-3-5-17;/h6-7,11,16,18H,2-5,8H2,1H3;1H/t11-;/m1./s1
InChIKeyDXAFHSOBIZBEGA-RFVHGSKJSA-N
MW325.21 g/mol
LogP2.39
Rot. Bonds4

About 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride

2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride (PubChem CID 171182151) has the molecular formula C13H19Cl2FN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride
PubChem CID171182151
Molecular FormulaC13H19Cl2FN2O2
Molecular Weight325.21 g/mol
Exact Mass324.08
IUPAC Name2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@@H](CF)N2CCNCC2)cc(Cl)c1O.Cl
InChIInChI=1S/C13H18ClFN2O2.ClH/c1-19-12-7-9(6-10(14)13(12)18)11(8-15)17-4-2-16-3-5-17;/h6-7,11,16,18H,2-5,8H2,1H3;1H/t11-;/m1./s1
InChIKeyDXAFHSOBIZBEGA-RFVHGSKJSA-N
XLogP2.39
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345
2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304123
2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171296208
(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306414
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181783
2-chloro-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol;dihydrochloride
CID 171296210
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171286402
2-chloro-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-methoxyphenol;dihydrochloride
CID 171296192
2,3-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296298

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride?
The IUPAC name of 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride (CID 171182151) is 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride?
The canonical SMILES for 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride is COc1cc([C@@H](CF)N2CCNCC2)cc(Cl)c1O.Cl.
What is the InChIKey of 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride?
The InChIKey is DXAFHSOBIZBEGA-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H18ClFN2O2.ClH/c1-19-12-7-9(6-10(14)13(12)18)11(8-15)17-4-2-16-3-5-17;/h6-7,11,16,18H,2-5,8H2,1H3;1H/t11-;/m1./s1.
What are the key properties of 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride?
2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride has a molecular weight of 325.21 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171182151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).