4-[(2S)-2-fluorohexoxy]benzonitrile

C13H16FNO — CID 139777723

IUPAC4-[(2S)-2-fluorohexoxy]benzonitrile
SMILESCCCC[C@H](F)COc1ccc(C#N)cc1
InChIInChI=1S/C13H16FNO/c1-2-3-4-12(14)10-16-13-7-5-11(9-15)6-8-13/h5-8,12H,2-4,10H2,1H3/t12-/m0/s1
InChIKeyNILSGQRJZBKCJN-LBPRGKRZSA-N
MW221.28 g/mol
LogP3.47
Rot. Bonds6

About 4-[(2S)-2-fluorohexoxy]benzonitrile

4-[(2S)-2-fluorohexoxy]benzonitrile (PubChem CID 139777723) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-[(2S)-2-fluorohexoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-fluorohexoxy]benzonitrile
PubChem CID139777723
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name4-[(2S)-2-fluorohexoxy]benzonitrile
SMILESCCCC[C@H](F)COc1ccc(C#N)cc1
InChIInChI=1S/C13H16FNO/c1-2-3-4-12(14)10-16-13-7-5-11(9-15)6-8-13/h5-8,12H,2-4,10H2,1H3/t12-/m0/s1
InChIKeyNILSGQRJZBKCJN-LBPRGKRZSA-N
XLogP3.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
4-(2-fluorooctoxy)phenol
CID 14401559
4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile
CID 21318431
1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 22844425
4-decoxybenzonitrile
CID 19021371
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
CID 101044437
4-[2-(bromomethyl)butoxy]benzonitrile
CID 64994964
4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile
CID 65012167
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-fluorohexoxy]benzonitrile?
The IUPAC name of 4-[(2S)-2-fluorohexoxy]benzonitrile (CID 139777723) is 4-[(2S)-2-fluorohexoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-fluorohexoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-2-fluorohexoxy]benzonitrile is CCCC[C@H](F)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S)-2-fluorohexoxy]benzonitrile?
The InChIKey is NILSGQRJZBKCJN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16FNO/c1-2-3-4-12(14)10-16-13-7-5-11(9-15)6-8-13/h5-8,12H,2-4,10H2,1H3/t12-/m0/s1.
What are the key properties of 4-[(2S)-2-fluorohexoxy]benzonitrile?
4-[(2S)-2-fluorohexoxy]benzonitrile has a molecular weight of 221.28 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-fluorohexoxy]benzonitrile is sourced from PubChem (CID 139777723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).