4-(cycloheptyloxymethyl)-3-fluorobenzonitrile

C15H18FNO — CID 61069551

IUPAC4-(cycloheptyloxymethyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(COC2CCCCCC2)c(F)c1
InChIInChI=1S/C15H18FNO/c16-15-9-12(10-17)7-8-13(15)11-18-14-5-3-1-2-4-6-14/h7-9,14H,1-6,11H2
InChIKeyVCJJDZGBEVOSTJ-UHFFFAOYSA-N
MW247.31 g/mol
LogP3.94
Rot. Bonds3

About 4-(cycloheptyloxymethyl)-3-fluorobenzonitrile

4-(cycloheptyloxymethyl)-3-fluorobenzonitrile (PubChem CID 61069551) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is 4-(cycloheptyloxymethyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(cycloheptyloxymethyl)-3-fluorobenzonitrile
PubChem CID61069551
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name4-(cycloheptyloxymethyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(COC2CCCCCC2)c(F)c1
InChIInChI=1S/C15H18FNO/c16-15-9-12(10-17)7-8-13(15)11-18-14-5-3-1-2-4-6-14/h7-9,14H,1-6,11H2
InChIKeyVCJJDZGBEVOSTJ-UHFFFAOYSA-N
XLogP3.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Benzyloxy)propionitrile
CID 80620
4-(Methoxymethyl)benzonitrile
CID 13285141
2-Methoxy-2-phenylacetonitrile
CID 320056
4-(Oxiran-2-yl)benzonitrile
CID 40494
4-(Benzyloxy)butanenitrile
CID 20458213
gamma-Methoxybenzenebutanenitrile
CID 97991
gamma-Ethoxybenzenebutanenitrile
CID 97967
gamma-(1-Methylethoxy)benzenebutanenitrile
CID 97973
4-Methyl-gamma-(1-methylethoxy)benzenebutanenitrile
CID 97975
4-Methoxy-4-(4-methylphenyl)butanenitrile
CID 97993
gamma-Ethoxy-4-methylbenzenebutanenitrile
CID 97969
4-(Ethoxymethyl)benzonitrile
CID 24698684

Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptyloxymethyl)-3-fluorobenzonitrile?
The IUPAC name of 4-(cycloheptyloxymethyl)-3-fluorobenzonitrile (CID 61069551) is 4-(cycloheptyloxymethyl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(cycloheptyloxymethyl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(cycloheptyloxymethyl)-3-fluorobenzonitrile is N#Cc1ccc(COC2CCCCCC2)c(F)c1.
What is the InChIKey of 4-(cycloheptyloxymethyl)-3-fluorobenzonitrile?
The InChIKey is VCJJDZGBEVOSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO/c16-15-9-12(10-17)7-8-13(15)11-18-14-5-3-1-2-4-6-14/h7-9,14H,1-6,11H2.
What are the key properties of 4-(cycloheptyloxymethyl)-3-fluorobenzonitrile?
4-(cycloheptyloxymethyl)-3-fluorobenzonitrile has a molecular weight of 247.31 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptyloxymethyl)-3-fluorobenzonitrile is sourced from PubChem (CID 61069551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).