2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile

C15H17ClFNO2 — CID 68653728

IUPAC2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile
SMILESN#CC(CCOC1CCCCO1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO2/c16-13-9-11(4-5-14(13)17)12(10-18)6-8-20-15-3-1-2-7-19-15/h4-5,9,12,15H,1-3,6-8H2
InChIKeyKGHISLGDVABOPW-UHFFFAOYSA-N
MW297.76 g/mol
LogP4.02
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile

2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile (PubChem CID 68653728) has the molecular formula C15H17ClFNO2 and a molecular weight of 297.76 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile
PubChem CID68653728
Molecular FormulaC15H17ClFNO2
Molecular Weight297.76 g/mol
Exact Mass297.09
IUPAC Name2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile
SMILESN#CC(CCOC1CCCCO1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO2/c16-13-9-11(4-5-14(13)17)12(10-18)6-8-20-15-3-1-2-7-19-15/h4-5,9,12,15H,1-3,6-8H2
InChIKeyKGHISLGDVABOPW-UHFFFAOYSA-N
XLogP4.02
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-Chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane
CID 20656710
3-(2-fluorophenyl)-4-[(2R)-oxan-2-yl]oxybutanenitrile
CID 21967737
2-(3,4-Difluorophenyl)-4-(tetrahydro-2-pyranyloxy)butanenitrile
CID 22452627
4-(3-Chloro-4-fluorophenyl)-tetrahydro-pyran-4-carbonitrile
CID 67099454
Ethyl 4-(3-chloro-4-fluorophenyl)-4-cyano-6-(oxan-2-yloxy)hexanoate
CID 68653815
beta(R)-[[(tetrahydropyran-2-yl)oxy]methyl]-beta(2-fluorophenyl)-propionitrile
CID 70217065
(2R)-2-[(2-fluorophenyl)methyl]-3-(oxan-2-yloxy)propanenitrile
CID 151001628
2-[4-(3-Chloro-4-fluorophenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 151824647
4-(3-Chloro-2-fluorophenyl)oxane-4-carbonitrile
CID 82803711
4-[(3-Chloro-4-fluorophenyl)methyl]oxane-4-carbonitrile
CID 103041870
3-[(3-Chloro-4-fluorophenyl)methyl]oxane-3-carbonitrile
CID 105794216
2-[(2-Chloro-6-fluorophenyl)methyl]-3,3-dimethoxypropanenitrile
CID 112453772

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile (CID 68653728) is 2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile is N#CC(CCOC1CCCCO1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile?
The InChIKey is KGHISLGDVABOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO2/c16-13-9-11(4-5-14(13)17)12(10-18)6-8-20-15-3-1-2-7-19-15/h4-5,9,12,15H,1-3,6-8H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile?
2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile has a molecular weight of 297.76 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-4-(oxan-2-yloxy)butanenitrile is sourced from PubChem (CID 68653728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).