2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride

C13H16Cl2F3N3 — CID 171275417

IUPAC2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccccc1[C@@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H14F3N3.2ClH/c14-13(15,16)12(19-7-5-18-6-8-19)11-4-2-1-3-10(11)9-17;;/h1-4,12,18H,5-8H2;2*1H/t12-;;/m1../s1
InChIKeyBLMIDHJPCQJKAA-CURYUGHLSA-N
MW342.19 g/mol
LogP2.91
Rot. Bonds2

About 2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride

2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride (PubChem CID 171275417) has the molecular formula C13H16Cl2F3N3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
PubChem CID171275417
Molecular FormulaC13H16Cl2F3N3
Molecular Weight342.19 g/mol
Exact Mass341.07
IUPAC Name2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccccc1[C@@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H14F3N3.2ClH/c14-13(15,16)12(19-7-5-18-6-8-19)11-4-2-1-3-10(11)9-17;;/h1-4,12,18H,5-8H2;2*1H/t12-;;/m1../s1
InChIKeyBLMIDHJPCQJKAA-CURYUGHLSA-N
XLogP2.91
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285064
1-[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280306
1-[(1R)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178275
1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171174920
1-[(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180957
2-[amino(piperazin-1-yl)methyl]benzonitrile
CID 174969861
3-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,2-diol
CID 171178759
2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride
CID 171288065
2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175021
2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171275414
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189089
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171288069

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride?
The IUPAC name of 2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride (CID 171275417) is 2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride?
The canonical SMILES for 2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccccc1[C@@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride?
The InChIKey is BLMIDHJPCQJKAA-CURYUGHLSA-N. The full InChI is InChI=1S/C13H14F3N3.2ClH/c14-13(15,16)12(19-7-5-18-6-8-19)11-4-2-1-3-10(11)9-17;;/h1-4,12,18H,5-8H2;2*1H/t12-;;/m1../s1.
What are the key properties of 2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride?
2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride has a molecular weight of 342.19 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171275417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).