1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride

C13H16Cl2F4N2O — CID 171181992

IUPAC1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride
SMILESCl.FC[C@H](c1ccc(OC(F)(F)F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H15ClF4N2O.ClH/c14-10-7-9(1-2-12(10)21-13(16,17)18)11(8-15)20-5-3-19-4-6-20;/h1-2,7,11,19H,3-6,8H2;1H/t11-;/m1./s1
InChIKeyJBRCBXJHJNTWNM-RFVHGSKJSA-N
MW363.18 g/mol
LogP3.58
Rot. Bonds4

About 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride

1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride (PubChem CID 171181992) has the molecular formula C13H16Cl2F4N2O and a molecular weight of 363.18 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride
PubChem CID171181992
Molecular FormulaC13H16Cl2F4N2O
Molecular Weight363.18 g/mol
Exact Mass362.06
IUPAC Name1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride
SMILESCl.FC[C@H](c1ccc(OC(F)(F)F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H15ClF4N2O.ClH/c14-10-7-9(1-2-12(10)21-13(16,17)18)11(8-15)20-5-3-19-4-6-20;/h1-2,7,11,19H,3-6,8H2;1H/t11-;/m1./s1
InChIKeyJBRCBXJHJNTWNM-RFVHGSKJSA-N
XLogP3.58
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171165636
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171292097
(3R)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173771
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171171119
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311036
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine
CID 171165767
1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 171279500
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171170981
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171279473
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274950
1-[(1R)-1-(3-chloro-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182495
2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288327

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride (CID 171181992) is 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride is Cl.FC[C@H](c1ccc(OC(F)(F)F)c(Cl)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride?
The InChIKey is JBRCBXJHJNTWNM-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H15ClF4N2O.ClH/c14-10-7-9(1-2-12(10)21-13(16,17)18)11(8-15)20-5-3-19-4-6-20;/h1-2,7,11,19H,3-6,8H2;1H/t11-;/m1./s1.
What are the key properties of 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride?
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride has a molecular weight of 363.18 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine;hydrochloride is sourced from PubChem (CID 171181992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).