3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile

C16H20FNO — CID 107115121

IUPAC3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile
SMILESCCC1CCCCC1OCc1cccc(C#N)c1F
InChIInChI=1S/C16H20FNO/c1-2-12-6-3-4-9-15(12)19-11-14-8-5-7-13(10-18)16(14)17/h5,7-8,12,15H,2-4,6,9,11H2,1H3
InChIKeyUSUWKOWHLHZEMJ-UHFFFAOYSA-N
MW261.34 g/mol
LogP4.18
Rot. Bonds4

About 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile

3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile (PubChem CID 107115121) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile
PubChem CID107115121
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile
SMILESCCC1CCCCC1OCc1cccc(C#N)c1F
InChIInChI=1S/C16H20FNO/c1-2-12-6-3-4-9-15(12)19-11-14-8-5-7-13(10-18)16(14)17/h5,7-8,12,15H,2-4,6,9,11H2,1H3
InChIKeyUSUWKOWHLHZEMJ-UHFFFAOYSA-N
XLogP4.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile (CID 107115121) is 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile is CCC1CCCCC1OCc1cccc(C#N)c1F.
What is the InChIKey of 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile?
The InChIKey is USUWKOWHLHZEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO/c1-2-12-6-3-4-9-15(12)19-11-14-8-5-7-13(10-18)16(14)17/h5,7-8,12,15H,2-4,6,9,11H2,1H3.
What are the key properties of 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile?
3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile has a molecular weight of 261.34 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107115121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).