2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride

C15H22Cl3FN2O — CID 171297826

IUPAC2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@H](CC2CC2)N2CCNCC2)ccc(F)c1Cl
InChIInChI=1S/C15H20ClFN2O.2ClH/c16-14-12(17)4-3-11(15(14)20)13(9-10-1-2-10)19-7-5-18-6-8-19;;/h3-4,10,13,18,20H,1-2,5-9H2;2*1H/t13-;;/m0../s1
InChIKeyBRDRJMMPQRIMJV-GXKRWWSZSA-N
MW371.71 g/mol
LogP3.77
Rot. Bonds4

About 2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride

2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride (PubChem CID 171297826) has the molecular formula C15H22Cl3FN2O and a molecular weight of 371.71 g/mol. Its IUPAC name is 2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride.

Molecular Properties

Compound Name2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride
PubChem CID171297826
Molecular FormulaC15H22Cl3FN2O
Molecular Weight371.71 g/mol
Exact Mass370.08
IUPAC Name2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@H](CC2CC2)N2CCNCC2)ccc(F)c1Cl
InChIInChI=1S/C15H20ClFN2O.2ClH/c16-14-12(17)4-3-11(15(14)20)13(9-10-1-2-10)19-7-5-18-6-8-19;;/h3-4,10,13,18,20H,1-2,5-9H2;2*1H/t13-;;/m0../s1
InChIKeyBRDRJMMPQRIMJV-GXKRWWSZSA-N
XLogP3.77
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.71
LogP ≤ 53.77
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

1-[(1R)-1-(5-chloro-2-fluorophenyl)-2-cyclopropylethyl]piperazine
CID 171169090
6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol
CID 171297905
1-[(1S)-2-cyclopropyl-1-(2,4-dichlorophenyl)ethyl]piperazine;dihydrochloride
CID 171281867
3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171287332
2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171300291
2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171297812
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol
CID 171162953
1-[(1R)-2-cyclopropyl-1-(2,4-dichlorophenyl)ethyl]piperazine
CID 171294486
2-chloro-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300312
2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171297813
1-[(1S)-2-cyclopropyl-1-(2,5-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171164206
2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300275

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride?
The IUPAC name of 2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride (CID 171297826) is 2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride.
What is the SMILES notation for 2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride?
The canonical SMILES for 2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride is Cl.Cl.Oc1c([C@H](CC2CC2)N2CCNCC2)ccc(F)c1Cl.
What is the InChIKey of 2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride?
The InChIKey is BRDRJMMPQRIMJV-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H20ClFN2O.2ClH/c16-14-12(17)4-3-11(15(14)20)13(9-10-1-2-10)19-7-5-18-6-8-19;;/h3-4,10,13,18,20H,1-2,5-9H2;2*1H/t13-;;/m0../s1.
What are the key properties of 2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride?
2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride has a molecular weight of 371.71 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride is sourced from PubChem (CID 171297826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).