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

C16H13ClFNO2 — CID 141153864

IUPAC5-chloro-2-[(2S)-2-fluoro-3-phenoxypropoxy]benzonitrile
SMILESN#Cc1cc(Cl)ccc1OC[C@@H](F)COc1ccccc1
InChIInChI=1S/C16H13ClFNO2/c17-13-6-7-16(12(8-13)9-19)21-11-14(18)10-20-15-4-2-1-3-5-15/h1-8,14H,10-11H2/t14-/m0/s1
InChIKeyYBPISSWHVSGUIR-AWEZNQCLSA-N
MW305.74 g/mol
LogP4.01
Rot. Bonds6

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

5-chloro-2-[(2S)-2-fluoro-3-phenoxypropoxy]benzonitrile (PubChem CID 141153864) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is 5-chloro-2-[(2S)-2-fluoro-3-phenoxypropoxy]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(2S)-2-fluoro-3-phenoxypropoxy]benzonitrile
PubChem CID141153864
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name5-chloro-2-[(2S)-2-fluoro-3-phenoxypropoxy]benzonitrile
SMILESN#Cc1cc(Cl)ccc1OC[C@@H](F)COc1ccccc1
InChIInChI=1S/C16H13ClFNO2/c17-13-6-7-16(12(8-13)9-19)21-11-14(18)10-20-15-4-2-1-3-5-15/h1-8,14H,10-11H2/t14-/m0/s1
InChIKeyYBPISSWHVSGUIR-AWEZNQCLSA-N
XLogP4.01
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2S)-2-fluoro-3-phenoxypropoxy]benzonitrile?
The IUPAC name of 5-chloro-2-[(2S)-2-fluoro-3-phenoxypropoxy]benzonitrile (CID 141153864) is 5-chloro-2-[(2S)-2-fluoro-3-phenoxypropoxy]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(2S)-2-fluoro-3-phenoxypropoxy]benzonitrile?
The canonical SMILES for 5-chloro-2-[(2S)-2-fluoro-3-phenoxypropoxy]benzonitrile is N#Cc1cc(Cl)ccc1OC[C@@H](F)COc1ccccc1.
What is the InChIKey of 5-chloro-2-[(2S)-2-fluoro-3-phenoxypropoxy]benzonitrile?
The InChIKey is YBPISSWHVSGUIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c17-13-6-7-16(12(8-13)9-19)21-11-14(18)10-20-15-4-2-1-3-5-15/h1-8,14H,10-11H2/t14-/m0/s1.
What are the key properties of 5-chloro-2-[(2S)-2-fluoro-3-phenoxypropoxy]benzonitrile?
5-chloro-2-[(2S)-2-fluoro-3-phenoxypropoxy]benzonitrile has a molecular weight of 305.74 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2S)-2-fluoro-3-phenoxypropoxy]benzonitrile is sourced from PubChem (CID 141153864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).