4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile

C15H16FNO2 — CID 103793502

IUPAC4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(=O)C2CCCCC2)c(F)c1
InChIInChI=1S/C15H16FNO2/c16-13-8-11(9-17)6-7-15(13)19-10-14(18)12-4-2-1-3-5-12/h6-8,12H,1-5,10H2
InChIKeyTVBWLNQPYDEPJF-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.23
Rot. Bonds4

About 4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile

4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile (PubChem CID 103793502) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile
PubChem CID103793502
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(=O)C2CCCCC2)c(F)c1
InChIInChI=1S/C15H16FNO2/c16-13-8-11(9-17)6-7-15(13)19-10-14(18)12-4-2-1-3-5-12/h6-8,12H,1-5,10H2
InChIKeyTVBWLNQPYDEPJF-UHFFFAOYSA-N
XLogP3.23
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
5-bromo-2-(2-cyclohexyl-2-oxoethoxy)benzonitrile
CID 115776936
4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
CID 63904982
2-(2-cyclohexyl-2-oxoethoxy)benzonitrile
CID 113223270
4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile
CID 113241516
1-cyclopentyl-2-(2,5-difluorophenoxy)ethanone
CID 115733445
2-(4-bromo-2-fluorophenoxy)-1-cyclopropylethanone
CID 63904402
3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191
1-cyclohexyl-2-(2,4-dichlorophenoxy)ethanone
CID 113220137
1-cyclopropyl-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 63903842
3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile
CID 103567984
3-fluoro-4-(2-piperidin-2-ylethoxy)benzonitrile
CID 62349113

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile (CID 103793502) is 4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile is N#Cc1ccc(OCC(=O)C2CCCCC2)c(F)c1.
What is the InChIKey of 4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile?
The InChIKey is TVBWLNQPYDEPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c16-13-8-11(9-17)6-7-15(13)19-10-14(18)12-4-2-1-3-5-12/h6-8,12H,1-5,10H2.
What are the key properties of 4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile?
4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile has a molecular weight of 261.30 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 103793502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).