2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

C13H18Cl3FN2O — CID 171297800

IUPAC2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@@H](c1ccc(F)c(Cl)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H16ClFN2O.2ClH/c1-2-11(17-7-5-16-6-8-17)9-3-4-10(15)12(14)13(9)18;;/h2-4,11,16,18H,1,5-8H2;2*1H/t11-;;/m0../s1
InChIKeyQVTKYGCGQCTWIY-IDMXKUIJSA-N
MW343.66 g/mol
LogP3.16
Rot. Bonds3

About 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (PubChem CID 171297800) has the molecular formula C13H18Cl3FN2O and a molecular weight of 343.66 g/mol. Its IUPAC name is 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
PubChem CID171297800
Molecular FormulaC13H18Cl3FN2O
Molecular Weight343.66 g/mol
Exact Mass342.05
IUPAC Name2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@@H](c1ccc(F)c(Cl)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H16ClFN2O.2ClH/c1-2-11(17-7-5-16-6-8-17)9-3-4-10(15)12(14)13(9)18;;/h2-4,11,16,18H,1,5-8H2;2*1H/t11-;;/m0../s1
InChIKeyQVTKYGCGQCTWIY-IDMXKUIJSA-N
XLogP3.16
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.66
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171297559
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300759
2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300275
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine
CID 171171552
2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171297795
2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride
CID 171297826
1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171296365
2,4-dichloro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171272180
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171163000
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
1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine
CID 171289378

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The IUPAC name of 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (CID 171297800) is 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The canonical SMILES for 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is C=C[C@@H](c1ccc(F)c(Cl)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The InChIKey is QVTKYGCGQCTWIY-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H16ClFN2O.2ClH/c1-2-11(17-7-5-16-6-8-17)9-3-4-10(15)12(14)13(9)18;;/h2-4,11,16,18H,1,5-8H2;2*1H/t11-;;/m0../s1.
What are the key properties of 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride has a molecular weight of 343.66 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171297800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).