5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile

C11H11ClFNO — CID 59516427

IUPAC5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile
SMILESCC[C@H](F)COc1ccc(Cl)cc1C#N
InChIInChI=1S/C11H11ClFNO/c1-2-10(13)7-15-11-4-3-9(12)5-8(11)6-14/h3-5,10H,2,7H2,1H3/t10-/m0/s1
InChIKeyIHMYNYPWXBWZFG-JTQLQIEISA-N
MW227.67 g/mol
LogP3.34
Rot. Bonds4

About 5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile

5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile (PubChem CID 59516427) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile
PubChem CID59516427
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile
SMILESCC[C@H](F)COc1ccc(Cl)cc1C#N
InChIInChI=1S/C11H11ClFNO/c1-2-10(13)7-15-11-4-3-9(12)5-8(11)6-14/h3-5,10H,2,7H2,1H3/t10-/m0/s1
InChIKeyIHMYNYPWXBWZFG-JTQLQIEISA-N
XLogP3.34
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile?
The IUPAC name of 5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile (CID 59516427) is 5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile?
The canonical SMILES for 5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile is CC[C@H](F)COc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile?
The InChIKey is IHMYNYPWXBWZFG-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11ClFNO/c1-2-10(13)7-15-11-4-3-9(12)5-8(11)6-14/h3-5,10H,2,7H2,1H3/t10-/m0/s1.
What are the key properties of 5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile?
5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile has a molecular weight of 227.67 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2S)-2-fluorobutoxy]benzonitrile is sourced from PubChem (CID 59516427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).