3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride

C16H22Cl2FN3O — CID 171301305

IUPAC3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cc(F)c(O)c([C@@H](CC2CC2)N2CCNCC2)c1
InChIInChI=1S/C16H20FN3O.2ClH/c17-14-8-12(10-18)7-13(16(14)21)15(9-11-1-2-11)20-5-3-19-4-6-20;;/h7-8,11,15,19,21H,1-6,9H2;2*1H/t15-;;/m1../s1
InChIKeyCHFVJXLVNKRNBG-QCUBGVIVSA-N
MW362.28 g/mol
LogP2.99
Rot. Bonds4

About 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride

3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride (PubChem CID 171301305) has the molecular formula C16H22Cl2FN3O and a molecular weight of 362.28 g/mol. Its IUPAC name is 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride
PubChem CID171301305
Molecular FormulaC16H22Cl2FN3O
Molecular Weight362.28 g/mol
Exact Mass361.11
IUPAC Name3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cc(F)c(O)c([C@@H](CC2CC2)N2CCNCC2)c1
InChIInChI=1S/C16H20FN3O.2ClH/c17-14-8-12(10-18)7-13(16(14)21)15(9-11-1-2-11)20-5-3-19-4-6-20;;/h7-8,11,15,19,21H,1-6,9H2;2*1H/t15-;;/m1../s1
InChIKeyCHFVJXLVNKRNBG-QCUBGVIVSA-N
XLogP2.99
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301345
3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile
CID 171301284
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride
CID 171300705
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171298812
3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
CID 171298799
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol
CID 171162953
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-3-hydroxybenzonitrile;dihydrochloride
CID 171298586
1-[(1S)-2-cyclopropyl-1-(2-fluoro-4-methylphenyl)ethyl]piperazine;hydrochloride
CID 171163632
2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride
CID 171297826
1-[(1S)-1-(4-bromo-2-fluorophenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171163073
5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
CID 171281020
1-[(1S)-2-cyclopropyl-1-(2,5-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171164206

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride?
The IUPAC name of 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride (CID 171301305) is 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride.
What is the SMILES notation for 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride?
The canonical SMILES for 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride is Cl.Cl.N#Cc1cc(F)c(O)c([C@@H](CC2CC2)N2CCNCC2)c1.
What is the InChIKey of 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride?
The InChIKey is CHFVJXLVNKRNBG-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H20FN3O.2ClH/c17-14-8-12(10-18)7-13(16(14)21)15(9-11-1-2-11)20-5-3-19-4-6-20;;/h7-8,11,15,19,21H,1-6,9H2;2*1H/t15-;;/m1../s1.
What are the key properties of 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride?
3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride has a molecular weight of 362.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride is sourced from PubChem (CID 171301305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).