1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride

C13H17ClF4N2 — CID 171181940

IUPAC1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESCl.FC[C@H](c1ccccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H16F4N2.ClH/c14-9-12(19-7-5-18-6-8-19)10-3-1-2-4-11(10)13(15,16)17;/h1-4,12,18H,5-9H2;1H/t12-;/m1./s1
InChIKeyNCSJZHQVVZVCKL-UTONKHPSSA-N
MW312.74 g/mol
LogP3.04
Rot. Bonds3

About 1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride

1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (PubChem CID 171181940) has the molecular formula C13H17ClF4N2 and a molecular weight of 312.74 g/mol. Its IUPAC name is 1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
PubChem CID171181940
Molecular FormulaC13H17ClF4N2
Molecular Weight312.74 g/mol
Exact Mass312.10
IUPAC Name1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESCl.FC[C@H](c1ccccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H16F4N2.ClH/c14-9-12(19-7-5-18-6-8-19)10-3-1-2-4-11(10)13(15,16)17;/h1-4,12,18H,5-9H2;1H/t12-;/m1./s1
InChIKeyNCSJZHQVVZVCKL-UTONKHPSSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanol
CID 171173695
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171292669
1-[(1S)-2-cyclopropyl-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165085
1-[(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]butyl]piperazine
CID 171170492
(4R)-4-piperazin-1-yl-4-[2-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171173694
1-[(1S)-1-[2-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309199
1-[(1S)-4-methyl-1-[2-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171310211
1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane
CID 3580285
1-[(1S)-2-fluoro-1-(2-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171285841
1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182011
1-[(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171181979
1-[(1S)-2,2-difluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171291204

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (CID 171181940) is 1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is Cl.FC[C@H](c1ccccc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The InChIKey is NCSJZHQVVZVCKL-UTONKHPSSA-N. The full InChI is InChI=1S/C13H16F4N2.ClH/c14-9-12(19-7-5-18-6-8-19)10-3-1-2-4-11(10)13(15,16)17;/h1-4,12,18H,5-9H2;1H/t12-;/m1./s1.
What are the key properties of 1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride has a molecular weight of 312.74 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171181940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).