5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride

C16H22Cl2FN3 — CID 171281020

IUPAC5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cc([C@H](CC2CC2)N2CCNCC2)ccc1F
InChIInChI=1S/C16H20FN3.2ClH/c17-15-4-3-13(10-14(15)11-18)16(9-12-1-2-12)20-7-5-19-6-8-20;;/h3-4,10,12,16,19H,1-2,5-9H2;2*1H/t16-;;/m0../s1
InChIKeyCUHKVMOEBOAAPA-SQKCAUCHSA-N
MW346.28 g/mol
LogP3.29
Rot. Bonds4

About 5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride

5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride (PubChem CID 171281020) has the molecular formula C16H22Cl2FN3 and a molecular weight of 346.28 g/mol. Its IUPAC name is 5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride.

Molecular Properties

Compound Name5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
PubChem CID171281020
Molecular FormulaC16H22Cl2FN3
Molecular Weight346.28 g/mol
Exact Mass345.12
IUPAC Name5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cc([C@H](CC2CC2)N2CCNCC2)ccc1F
InChIInChI=1S/C16H20FN3.2ClH/c17-15-4-3-13(10-14(15)11-18)16(9-12-1-2-12)20-7-5-19-6-8-20;;/h3-4,10,12,16,19H,1-2,5-9H2;2*1H/t16-;;/m0../s1
InChIKeyCUHKVMOEBOAAPA-SQKCAUCHSA-N
XLogP3.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
CID 171307021
2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
CID 171293640
2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189217
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171168859
1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171287262
1-[(1S)-1-(3-chloro-4-fluorophenyl)-2-cyclopropylethyl]piperazine
CID 171163456
2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171293650
1-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171273249
1-[(1R)-1-(4-bromo-3-fluorophenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171168952
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-3-hydroxybenzonitrile;dihydrochloride
CID 171298586
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171288069
1-[(1R)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine
CID 171168840

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride?
The IUPAC name of 5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride (CID 171281020) is 5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride.
What is the SMILES notation for 5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride?
The canonical SMILES for 5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride is Cl.Cl.N#Cc1cc([C@H](CC2CC2)N2CCNCC2)ccc1F.
What is the InChIKey of 5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride?
The InChIKey is CUHKVMOEBOAAPA-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H20FN3.2ClH/c17-15-4-3-13(10-14(15)11-18)16(9-12-1-2-12)20-7-5-19-6-8-20;;/h3-4,10,12,16,19H,1-2,5-9H2;2*1H/t16-;;/m0../s1.
What are the key properties of 5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride?
5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride has a molecular weight of 346.28 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride is sourced from PubChem (CID 171281020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).