3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile

C16H20FN3O — CID 171299770

IUPAC3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile
SMILESN#Cc1c(F)ccc([C@H](C2CCC2)N2CCNCC2)c1O
InChIInChI=1S/C16H20FN3O/c17-14-5-4-12(16(21)13(14)10-18)15(11-2-1-3-11)20-8-6-19-7-9-20/h4-5,11,15,19,21H,1-3,6-9H2/t15-/m0/s1
InChIKeyQUKPLYMGOLKEGM-HNNXBMFYSA-N
MW289.35 g/mol
LogP2.15
Rot. Bonds3

About 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile

3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile (PubChem CID 171299770) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile
PubChem CID171299770
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile
SMILESN#Cc1c(F)ccc([C@H](C2CCC2)N2CCNCC2)c1O
InChIInChI=1S/C16H20FN3O/c17-14-5-4-12(16(21)13(14)10-18)15(11-2-1-3-11)20-8-6-19-7-9-20/h4-5,11,15,19,21H,1-3,6-9H2/t15-/m0/s1
InChIKeyQUKPLYMGOLKEGM-HNNXBMFYSA-N
XLogP2.15
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.15
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

6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride
CID 171297572
2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171300291
2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171297812
2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171300572
2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171297813
2-amino-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171298493
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171175032
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171298812
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol;hydrochloride
CID 171175033
1-[(S)-cyclobutyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171179692
3-bromo-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297372
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171168242

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile?
The IUPAC name of 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile (CID 171299770) is 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile?
The canonical SMILES for 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile is N#Cc1c(F)ccc([C@H](C2CCC2)N2CCNCC2)c1O.
What is the InChIKey of 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile?
The InChIKey is QUKPLYMGOLKEGM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20FN3O/c17-14-5-4-12(16(21)13(14)10-18)15(11-2-1-3-11)20-8-6-19-7-9-20/h4-5,11,15,19,21H,1-3,6-9H2/t15-/m0/s1.
What are the key properties of 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile?
3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile has a molecular weight of 289.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 171299770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).