(3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride

C14H17Cl2F4N3 — CID 171306147

IUPAC(3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1cc(F)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H15F4N3.2ClH/c15-12-8-10(7-11(9-12)14(16,17)18)13(1-2-19)21-5-3-20-4-6-21;;/h7-9,13,20H,1,3-6H2;2*1H/t13-;;/m0../s1
InChIKeyJMFLGWJVICUNLO-GXKRWWSZSA-N
MW374.21 g/mol
LogP3.55
Rot. Bonds3

About (3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306147) has the molecular formula C14H17Cl2F4N3 and a molecular weight of 374.21 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306147
Molecular FormulaC14H17Cl2F4N3
Molecular Weight374.21 g/mol
Exact Mass373.07
IUPAC Name(3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1cc(F)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H15F4N3.2ClH/c15-12-8-10(7-11(9-12)14(16,17)18)13(1-2-19)21-5-3-20-4-6-21;;/h7-9,13,20H,1,3-6H2;2*1H/t13-;;/m0../s1
InChIKeyJMFLGWJVICUNLO-GXKRWWSZSA-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-[(1R)-3,3-difluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171176567
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
1-[(1R)-2-cyclopropyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171170761
(4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171173728
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride
CID 171181646
(3S)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306218
(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306583
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171165250
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307155
(3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307111

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306147) is (3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@@H](c1cc(F)cc(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of (3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is JMFLGWJVICUNLO-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H15F4N3.2ClH/c15-12-8-10(7-11(9-12)14(16,17)18)13(1-2-19)21-5-3-20-4-6-21;;/h7-9,13,20H,1,3-6H2;2*1H/t13-;;/m0../s1.
What are the key properties of (3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-[3-fluoro-5-(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-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).