1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride

C13H19Cl2F3N2O — CID 171290844

IUPAC1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@H](c1cccc(OC(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H17F3N2O.2ClH/c14-9-12(18-6-4-17-5-7-18)10-2-1-3-11(8-10)19-13(15)16;;/h1-3,8,12-13,17H,4-7,9H2;2*1H/t12-;;/m1../s1
InChIKeyCHVPESLGEQOANQ-CURYUGHLSA-N
MW347.21 g/mol
LogP3.05
Rot. Bonds5

About 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride

1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride (PubChem CID 171290844) has the molecular formula C13H19Cl2F3N2O and a molecular weight of 347.21 g/mol. Its IUPAC name is 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
PubChem CID171290844
Molecular FormulaC13H19Cl2F3N2O
Molecular Weight347.21 g/mol
Exact Mass346.08
IUPAC Name1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@H](c1cccc(OC(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H17F3N2O.2ClH/c14-9-12(18-6-4-17-5-7-18)10-2-1-3-11(8-10)19-13(15)16;;/h1-3,8,12-13,17H,4-7,9H2;2*1H/t12-;;/m1../s1
InChIKeyCHVPESLGEQOANQ-CURYUGHLSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine
CID 171181941
1-[(1R)-1-[3-(difluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171307865
1-[(1S)-2-fluoro-1-(3-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171181679
1-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]piperazine
CID 93464479
1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171290841
1-[(S)-cyclopropyl-[3-(difluoromethoxy)phenyl]methyl]piperazine
CID 171278221
1-[(1R)-2-fluoro-1-phenylethyl]piperazine;dihydrochloride
CID 171282898
1-[(S)-cyclopentyl-[3-(difluoromethoxy)phenyl]methyl]piperazine
CID 171165047
1-[(1S)-3-fluoro-1-(3-phenoxyphenyl)propyl]piperazine;hydrochloride
CID 171163278
1-[(1R)-2-fluoro-1-(4-phenoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182615
1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278228
1-[(1S)-1-(3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171286292

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride (CID 171290844) is 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC[C@H](c1cccc(OC(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride?
The InChIKey is CHVPESLGEQOANQ-CURYUGHLSA-N. The full InChI is InChI=1S/C13H17F3N2O.2ClH/c14-9-12(18-6-4-17-5-7-18)10-2-1-3-11(8-10)19-13(15)16;;/h1-3,8,12-13,17H,4-7,9H2;2*1H/t12-;;/m1../s1.
What are the key properties of 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride has a molecular weight of 347.21 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171290844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).