5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile

C10H9ClFNO2 — CID 59516425

IUPAC5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile
SMILESN#Cc1cc(Cl)ccc1OC[C@@H](F)CO
InChIInChI=1S/C10H9ClFNO2/c11-8-1-2-10(7(3-8)4-13)15-6-9(12)5-14/h1-3,9,14H,5-6H2/t9-/m0/s1
InChIKeyHEBVUPYJROGCQL-VIFPVBQESA-N
MW229.64 g/mol
LogP1.92
Rot. Bonds4

About 5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile

5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile (PubChem CID 59516425) has the molecular formula C10H9ClFNO2 and a molecular weight of 229.64 g/mol. Its IUPAC name is 5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile
PubChem CID59516425
Molecular FormulaC10H9ClFNO2
Molecular Weight229.64 g/mol
Exact Mass229.03
IUPAC Name5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile
SMILESN#Cc1cc(Cl)ccc1OC[C@@H](F)CO
InChIInChI=1S/C10H9ClFNO2/c11-8-1-2-10(7(3-8)4-13)15-6-9(12)5-14/h1-3,9,14H,5-6H2/t9-/m0/s1
InChIKeyHEBVUPYJROGCQL-VIFPVBQESA-N
XLogP1.92
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile?
The IUPAC name of 5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile (CID 59516425) is 5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile?
The canonical SMILES for 5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile is N#Cc1cc(Cl)ccc1OC[C@@H](F)CO.
What is the InChIKey of 5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile?
The InChIKey is HEBVUPYJROGCQL-VIFPVBQESA-N. The full InChI is InChI=1S/C10H9ClFNO2/c11-8-1-2-10(7(3-8)4-13)15-6-9(12)5-14/h1-3,9,14H,5-6H2/t9-/m0/s1.
What are the key properties of 5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile?
5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile has a molecular weight of 229.64 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2S)-2-fluoro-3-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 59516425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).