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

C13H17F3N2O — CID 171181941

IUPAC1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine
SMILESFC[C@H](c1cccc(OC(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H17F3N2O/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/t12-/m1/s1
InChIKeyWLQHFZDVEWMMIH-GFCCVEGCSA-N
MW274.29 g/mol
LogP2.20
Rot. Bonds5

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

1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine (PubChem CID 171181941) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine
PubChem CID171181941
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine
SMILESFC[C@H](c1cccc(OC(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H17F3N2O/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/t12-/m1/s1
InChIKeyWLQHFZDVEWMMIH-GFCCVEGCSA-N
XLogP2.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171290844
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-[(S)-cyclopropyl-[3-(difluoromethoxy)phenyl]methyl]piperazine
CID 171278221
1-[(S)-cyclopentyl-[3-(difluoromethoxy)phenyl]methyl]piperazine
CID 171165047
1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171290841
1-[(1R)-2-fluoro-1-phenylethyl]piperazine;dihydrochloride
CID 171282898
1-[(1R)-2-fluoro-1-(3-propan-2-ylphenyl)ethyl]piperazine
CID 171182716
1-[(S)-[3-(difluoromethoxy)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171176360
2-piperazin-1-yl-2-(3-propan-2-yloxyphenyl)ethanol
CID 61210767
1-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine
CID 171165847

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine?
The IUPAC name of 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine (CID 171181941) is 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine is FC[C@H](c1cccc(OC(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine?
The InChIKey is WLQHFZDVEWMMIH-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17F3N2O/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/t12-/m1/s1.
What are the key properties of 1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine?
1-[(1S)-1-[3-(difluoromethoxy)phenyl]-2-fluoroethyl]piperazine has a molecular weight of 274.29 g/mol, XLogP of 2.20, 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 is sourced from PubChem (CID 171181941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).