2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile

C15H17FN2O2 — CID 52864145

IUPAC2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCC[C@H](C2OCCO2)C1
InChIInChI=1S/C15H17FN2O2/c16-13-4-1-5-14(12(13)9-17)18-6-2-3-11(10-18)15-19-7-8-20-15/h1,4-5,11,15H,2-3,6-8,10H2/t11-/m0/s1
InChIKeyDSCCQHDWCXSYTA-NSHDSACASA-N
MW276.31 g/mol
LogP2.29
Rot. Bonds2

About 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile

2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile (PubChem CID 52864145) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile
PubChem CID52864145
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCC[C@H](C2OCCO2)C1
InChIInChI=1S/C15H17FN2O2/c16-13-4-1-5-14(12(13)9-17)18-6-2-3-11(10-18)15-19-7-8-20-15/h1,4-5,11,15H,2-3,6-8,10H2/t11-/m0/s1
InChIKeyDSCCQHDWCXSYTA-NSHDSACASA-N
XLogP2.29
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile (CID 52864145) is 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile is N#Cc1c(F)cccc1N1CCC[C@H](C2OCCO2)C1.
What is the InChIKey of 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile?
The InChIKey is DSCCQHDWCXSYTA-NSHDSACASA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-13-4-1-5-14(12(13)9-17)18-6-2-3-11(10-18)15-19-7-8-20-15/h1,4-5,11,15H,2-3,6-8,10H2/t11-/m0/s1.
What are the key properties of 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile?
2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile has a molecular weight of 276.31 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 52864145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).