3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile

C12H13FN2O — CID 69358350

IUPAC3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(N2CC[C@H](CO)C2)c1
InChIInChI=1S/C12H13FN2O/c13-11-3-10(6-14)4-12(5-11)15-2-1-9(7-15)8-16/h3-5,9,16H,1-2,7-8H2/t9-/m0/s1
InChIKeyMFASEEXMKJXZHI-VIFPVBQESA-N
MW220.25 g/mol
LogP1.52
Rot. Bonds2

About 3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile

3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 69358350) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID69358350
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(N2CC[C@H](CO)C2)c1
InChIInChI=1S/C12H13FN2O/c13-11-3-10(6-14)4-12(5-11)15-2-1-9(7-15)8-16/h3-5,9,16H,1-2,7-8H2/t9-/m0/s1
InChIKeyMFASEEXMKJXZHI-VIFPVBQESA-N
XLogP1.52
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile (CID 69358350) is 3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile is N#Cc1cc(F)cc(N2CC[C@H](CO)C2)c1.
What is the InChIKey of 3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is MFASEEXMKJXZHI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13FN2O/c13-11-3-10(6-14)4-12(5-11)15-2-1-9(7-15)8-16/h3-5,9,16H,1-2,7-8H2/t9-/m0/s1.
What are the key properties of 3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 220.25 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 69358350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).