5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile

C16H20FNO — CID 114012388

IUPAC5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile
SMILESCCC1CCCCC1OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H20FNO/c1-2-13-5-3-4-6-16(13)19-11-12-7-8-15(17)14(9-12)10-18/h7-9,13,16H,2-6,11H2,1H3
InChIKeyVTVGLACMJCVKRY-UHFFFAOYSA-N
MW261.34 g/mol
LogP4.18
Rot. Bonds4

About 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile

5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile (PubChem CID 114012388) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile
PubChem CID114012388
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile
SMILESCCC1CCCCC1OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H20FNO/c1-2-13-5-3-4-6-16(13)19-11-12-7-8-15(17)14(9-12)10-18/h7-9,13,16H,2-6,11H2,1H3
InChIKeyVTVGLACMJCVKRY-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 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile (CID 114012388) is 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile is CCC1CCCCC1OCc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile?
The InChIKey is VTVGLACMJCVKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO/c1-2-13-5-3-4-6-16(13)19-11-12-7-8-15(17)14(9-12)10-18/h7-9,13,16H,2-6,11H2,1H3.
What are the key properties of 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile?
5-[(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 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 114012388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).