1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride

C14H16ClF7N2 — CID 171181646

IUPAC1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride
SMILESCl.FC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H15F7N2.ClH/c15-8-12(23-3-1-22-2-4-23)9-5-10(13(16,17)18)7-11(6-9)14(19,20)21;/h5-7,12,22H,1-4,8H2;1H/t12-;/m1./s1
InChIKeyXLYPGISHUATKQD-UTONKHPSSA-N
MW380.74 g/mol
LogP4.06
Rot. Bonds3

About 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride

1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride (PubChem CID 171181646) has the molecular formula C14H16ClF7N2 and a molecular weight of 380.74 g/mol. Its IUPAC name is 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride
PubChem CID171181646
Molecular FormulaC14H16ClF7N2
Molecular Weight380.74 g/mol
Exact Mass380.09
IUPAC Name1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride
SMILESCl.FC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H15F7N2.ClH/c15-8-12(23-3-1-22-2-4-23)9-5-10(13(16,17)18)7-11(6-9)14(19,20)21;/h5-7,12,22H,1-4,8H2;1H/t12-;/m1./s1
InChIKeyXLYPGISHUATKQD-UTONKHPSSA-N
XLogP4.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.74
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182810
1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171285468
1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171309861
(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171173340
(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174113
1-[(1R)-3,3-difluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171176567
1-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171172900
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303775
1-[(1S)-1-(3,5-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181888
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171165350
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171279095
(3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306147

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride (CID 171181646) is 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride is Cl.FC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride?
The InChIKey is XLYPGISHUATKQD-UTONKHPSSA-N. The full InChI is InChI=1S/C14H15F7N2.ClH/c15-8-12(23-3-1-22-2-4-23)9-5-10(13(16,17)18)7-11(6-9)14(19,20)21;/h5-7,12,22H,1-4,8H2;1H/t12-;/m1./s1.
What are the key properties of 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride?
1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride has a molecular weight of 380.74 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride is sourced from PubChem (CID 171181646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).