(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C14H19Cl3FN3 — CID 171306948

IUPAC(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCc1ccc(Cl)c([C@@H](CC#N)N2CCNCC2)c1F.Cl.Cl
InChIInChI=1S/C14H17ClFN3.2ClH/c1-10-2-3-11(15)13(14(10)16)12(4-5-17)19-8-6-18-7-9-19;;/h2-3,12,18H,4,6-9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyIGNRVEFEADGMSR-CURYUGHLSA-N
MW354.68 g/mol
LogP3.49
Rot. Bonds3

About (3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306948) has the molecular formula C14H19Cl3FN3 and a molecular weight of 354.68 g/mol. Its IUPAC name is (3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306948
Molecular FormulaC14H19Cl3FN3
Molecular Weight354.68 g/mol
Exact Mass353.06
IUPAC Name(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCc1ccc(Cl)c([C@@H](CC#N)N2CCNCC2)c1F.Cl.Cl
InChIInChI=1S/C14H17ClFN3.2ClH/c1-10-2-3-11(15)13(14(10)16)12(4-5-17)19-8-6-18-7-9-19;;/h2-3,12,18H,4,6-9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyIGNRVEFEADGMSR-CURYUGHLSA-N
XLogP3.49
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171292553
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072
(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171305748
(4S)-4-(6-chloro-2-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174652
(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306027
(3R)-3-(2-chloro-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306788
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306955
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine;hydrochloride
CID 171167530
(3R)-3-(4-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307018
(3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306208
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine
CID 171167529
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171296409

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306948) is (3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cc1ccc(Cl)c([C@@H](CC#N)N2CCNCC2)c1F.Cl.Cl.
What is the InChIKey of (3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is IGNRVEFEADGMSR-CURYUGHLSA-N. The full InChI is InChI=1S/C14H17ClFN3.2ClH/c1-10-2-3-11(15)13(14(10)16)12(4-5-17)19-8-6-18-7-9-19;;/h2-3,12,18H,4,6-9H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of (3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 354.68 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).