(3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C14H20Cl2FN3 — CID 171305920

IUPAC(3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCc1cc(F)ccc1[C@H](CC#N)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18FN3.2ClH/c1-11-10-12(15)2-3-13(11)14(4-5-16)18-8-6-17-7-9-18;;/h2-3,10,14,17H,4,6-9H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyVVXVAWXXASEOEW-UTLKBRERSA-N
MW320.24 g/mol
LogP2.84
Rot. Bonds3

About (3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171305920) has the molecular formula C14H20Cl2FN3 and a molecular weight of 320.24 g/mol. Its IUPAC name is (3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171305920
Molecular FormulaC14H20Cl2FN3
Molecular Weight320.24 g/mol
Exact Mass319.10
IUPAC Name(3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCc1cc(F)ccc1[C@H](CC#N)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18FN3.2ClH/c1-11-10-12(15)2-3-13(11)14(4-5-16)18-8-6-17-7-9-18;;/h2-3,10,14,17H,4,6-9H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyVVXVAWXXASEOEW-UTLKBRERSA-N
XLogP2.84
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2-chloro-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306788
(3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305955
1-[(1R)-3,3,3-trifluoro-1-(4-fluoro-2-methylphenyl)propyl]piperazine;hydrochloride
CID 171168966
(3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306811
(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306230
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171275277
1-[(1R)-1-(4-fluoro-2-methylphenyl)pent-4-enyl]piperazine
CID 171287903
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306004
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864
(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306948
(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306027

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171305920) is (3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cc1cc(F)ccc1[C@H](CC#N)N1CCNCC1.Cl.Cl.
What is the InChIKey of (3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is VVXVAWXXASEOEW-UTLKBRERSA-N. The full InChI is InChI=1S/C14H18FN3.2ClH/c1-11-10-12(15)2-3-13(11)14(4-5-16)18-8-6-17-7-9-18;;/h2-3,10,14,17H,4,6-9H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of (3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 320.24 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171305920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).