(3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride

C14H17Cl2F4N3 — CID 171306157

IUPAC(3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1c(F)cccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H15F4N3.2ClH/c15-11-3-1-2-10(14(16,17)18)13(11)12(4-5-19)21-8-6-20-7-9-21;;/h1-3,12,20H,4,6-9H2;2*1H/t12-;;/m0../s1
InChIKeyZMYWVBQDGUABES-LTCKWSDVSA-N
MW374.21 g/mol
LogP3.55
Rot. Bonds3

About (3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306157) has the molecular formula C14H17Cl2F4N3 and a molecular weight of 374.21 g/mol. Its IUPAC name is (3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306157
Molecular FormulaC14H17Cl2F4N3
Molecular Weight374.21 g/mol
Exact Mass373.07
IUPAC Name(3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1c(F)cccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H15F4N3.2ClH/c15-11-3-1-2-10(14(16,17)18)13(11)12(4-5-19)21-8-6-20-7-9-21;;/h1-3,12,20H,4,6-9H2;2*1H/t12-;;/m0../s1
InChIKeyZMYWVBQDGUABES-LTCKWSDVSA-N
XLogP3.55
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-2-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171181975
1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171165540
1-[(1S)-2-cyclopropyl-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165457
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309262
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306955
(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306027
(3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306035
1-[(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171165534
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306004
(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171305748
(3S)-3-[4-chloro-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306150
(3S)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306117

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306157) is (3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@@H](c1c(F)cccc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of (3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is ZMYWVBQDGUABES-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H15F4N3.2ClH/c15-11-3-1-2-10(14(16,17)18)13(11)12(4-5-19)21-8-6-20-7-9-21;;/h1-3,12,20H,4,6-9H2;2*1H/t12-;;/m0../s1.
What are the key properties of (3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 374.21 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).