(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride

C14H17Cl3F3N3 — CID 171307155

IUPAC(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C14H15ClF3N3.2ClH/c15-12-9-10(1-2-11(12)14(16,17)18)13(3-4-19)21-7-5-20-6-8-21;;/h1-2,9,13,20H,3,5-8H2;2*1H/t13-;;/m1../s1
InChIKeyAXOHFMBODRSYLB-FFXKMJQXSA-N
MW390.66 g/mol
LogP4.06
Rot. Bonds3

About (3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171307155) has the molecular formula C14H17Cl3F3N3 and a molecular weight of 390.66 g/mol. Its IUPAC name is (3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171307155
Molecular FormulaC14H17Cl3F3N3
Molecular Weight390.66 g/mol
Exact Mass389.04
IUPAC Name(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C14H15ClF3N3.2ClH/c15-12-9-10(1-2-11(12)14(16,17)18)13(3-4-19)21-7-5-20-6-8-21;;/h1-2,9,13,20H,3,5-8H2;2*1H/t13-;;/m1../s1
InChIKeyAXOHFMBODRSYLB-FFXKMJQXSA-N
XLogP4.06
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.66
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306897
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172858
(2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171174831
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172857
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172870
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174033
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308402
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171283528
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309700
(4R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174087

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171307155) is (3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.
What is the InChIKey of (3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is AXOHFMBODRSYLB-FFXKMJQXSA-N. The full InChI is InChI=1S/C14H15ClF3N3.2ClH/c15-12-9-10(1-2-11(12)14(16,17)18)13(3-4-19)21-7-5-20-6-8-21;;/h1-2,9,13,20H,3,5-8H2;2*1H/t13-;;/m1../s1.
What are the key properties of (3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 390.66 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171307155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).