2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride

C14H18ClFN2O — CID 86730457

IUPAC2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride
SMILESN#Cc1cc(CCC2(O)CC[NH2+]CC2)ccc1F.[Cl-]
InChIInChI=1S/C14H17FN2O.ClH/c15-13-2-1-11(9-12(13)10-16)3-4-14(18)5-7-17-8-6-14;/h1-2,9,17-18H,3-8H2;1H
InChIKeyXZUIIIQDRQLQCR-UHFFFAOYSA-N
MW284.76 g/mol
LogP-2.28
Rot. Bonds3

About 2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride

2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride (PubChem CID 86730457) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is 2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride.

Molecular Properties

Compound Name2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride
PubChem CID86730457
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride
SMILESN#Cc1cc(CCC2(O)CC[NH2+]CC2)ccc1F.[Cl-]
InChIInChI=1S/C14H17FN2O.ClH/c15-13-2-1-11(9-12(13)10-16)3-4-14(18)5-7-17-8-6-14;/h1-2,9,17-18H,3-8H2;1H
InChIKeyXZUIIIQDRQLQCR-UHFFFAOYSA-N
XLogP-2.28
TPSA60.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 5-2.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-(2-hydroxyethyl)benzonitrile
CID 83390737
[4-[2-(3-cyano-4-fluorophenyl)ethyl]piperidin-4-yl]carbamic acid
CID 89442964
5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile
CID 68724768
2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 103758584
2-fluoro-5-[2-[4-hydroxy-1-[2-(4-oxo-3a,5-dihydro-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile
CID 89442945
2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile
CID 123783814
2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile
CID 107880462
2-fluoro-5-prop-2-enylbenzonitrile
CID 24721770
2-fluoro-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzonitrile
CID 103758507
5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188
2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107880070
2-fluoro-5-(phenylsulfanylmethyl)benzonitrile
CID 103758773

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride?
The IUPAC name of 2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride (CID 86730457) is 2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride.
What is the SMILES notation for 2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride?
The canonical SMILES for 2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride is N#Cc1cc(CCC2(O)CC[NH2+]CC2)ccc1F.[Cl-].
What is the InChIKey of 2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride?
The InChIKey is XZUIIIQDRQLQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O.ClH/c15-13-2-1-11(9-12(13)10-16)3-4-14(18)5-7-17-8-6-14;/h1-2,9,17-18H,3-8H2;1H.
What are the key properties of 2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride?
2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride has a molecular weight of 284.76 g/mol, XLogP of -2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride is sourced from PubChem (CID 86730457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).