3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile

C13H15F2N3O — CID 171301284

IUPAC3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile
SMILESN#Cc1cc(F)c(O)c([C@@H](CF)N2CCNCC2)c1
InChIInChI=1S/C13H15F2N3O/c14-7-12(18-3-1-17-2-4-18)10-5-9(8-16)6-11(15)13(10)19/h5-6,12,17,19H,1-4,7H2/t12-/m1/s1
InChIKeySSNJGBUBMVDMAZ-GFCCVEGCSA-N
MW267.28 g/mol
LogP1.32
Rot. Bonds3

About 3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile

3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile (PubChem CID 171301284) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile
PubChem CID171301284
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile
SMILESN#Cc1cc(F)c(O)c([C@@H](CF)N2CCNCC2)c1
InChIInChI=1S/C13H15F2N3O/c14-7-12(18-3-1-17-2-4-18)10-5-9(8-16)6-11(15)13(10)19/h5-6,12,17,19H,1-4,7H2/t12-/m1/s1
InChIKeySSNJGBUBMVDMAZ-GFCCVEGCSA-N
XLogP1.32
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.32
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-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride
CID 171301305
4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171297846
4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299645
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
3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
CID 171298866
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride
CID 171182787
4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171297725
2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171298366
4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
CID 171182505
3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
CID 171298863
3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301345

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile (CID 171301284) is 3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile is N#Cc1cc(F)c(O)c([C@@H](CF)N2CCNCC2)c1.
What is the InChIKey of 3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile?
The InChIKey is SSNJGBUBMVDMAZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15F2N3O/c14-7-12(18-3-1-17-2-4-18)10-5-9(8-16)6-11(15)13(10)19/h5-6,12,17,19H,1-4,7H2/t12-/m1/s1.
What are the key properties of 3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile?
3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile has a molecular weight of 267.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 171301284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).