2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride

C14H19ClFN3O — CID 171189217

IUPAC2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cc([C@@H](CCO)N2CCNCC2)ccc1F
InChIInChI=1S/C14H18FN3O.ClH/c15-13-2-1-11(9-12(13)10-16)14(3-8-19)18-6-4-17-5-7-18;/h1-2,9,14,17,19H,3-8H2;1H/t14-;/m1./s1
InChIKeyPLNMJTVBEFJIRT-PFEQFJNWSA-N
MW299.78 g/mol
LogP1.45
Rot. Bonds4

About 2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride

2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride (PubChem CID 171189217) has the molecular formula C14H19ClFN3O and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
PubChem CID171189217
Molecular FormulaC14H19ClFN3O
Molecular Weight299.78 g/mol
Exact Mass299.12
IUPAC Name2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cc([C@@H](CCO)N2CCNCC2)ccc1F
InChIInChI=1S/C14H18FN3O.ClH/c15-13-2-1-11(9-12(13)10-16)14(3-8-19)18-6-4-17-5-7-18;/h1-2,9,14,17,19H,3-8H2;1H/t14-;/m1./s1
InChIKeyPLNMJTVBEFJIRT-PFEQFJNWSA-N
XLogP1.45
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
CID 171293640
5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
CID 171307021
2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171293650
5-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
CID 171281020
(3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174200
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171188974
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173429
3-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189051
2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile
CID 171190177
(3R)-3-(3-fluoro-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173484
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride
CID 171189404
(4R)-4-(4-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173568

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride?
The IUPAC name of 2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride (CID 171189217) is 2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride is Cl.N#Cc1cc([C@@H](CCO)N2CCNCC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride?
The InChIKey is PLNMJTVBEFJIRT-PFEQFJNWSA-N. The full InChI is InChI=1S/C14H18FN3O.ClH/c15-13-2-1-11(9-12(13)10-16)14(3-8-19)18-6-4-17-5-7-18;/h1-2,9,14,17,19H,3-8H2;1H/t14-;/m1./s1.
What are the key properties of 2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride?
2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride has a molecular weight of 299.78 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride is sourced from PubChem (CID 171189217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).