5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile

C16H20FNO — CID 63668713

IUPAC5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile
SMILESCC1CC(Oc2ccc(F)cc2C#N)CC(C)(C)C1
InChIInChI=1S/C16H20FNO/c1-11-6-14(9-16(2,3)8-11)19-15-5-4-13(17)7-12(15)10-18/h4-5,7,11,14H,6,8-9H2,1-3H3
InChIKeyCIBRGZOUZUHJAK-UHFFFAOYSA-N
MW261.34 g/mol
LogP4.29
Rot. Bonds2

About 5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile

5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile (PubChem CID 63668713) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile
PubChem CID63668713
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile
SMILESCC1CC(Oc2ccc(F)cc2C#N)CC(C)(C)C1
InChIInChI=1S/C16H20FNO/c1-11-6-14(9-16(2,3)8-11)19-15-5-4-13(17)7-12(15)10-18/h4-5,7,11,14H,6,8-9H2,1-3H3
InChIKeyCIBRGZOUZUHJAK-UHFFFAOYSA-N
XLogP4.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile?
The IUPAC name of 5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile (CID 63668713) is 5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile.
What is the SMILES notation for 5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile?
The canonical SMILES for 5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile is CC1CC(Oc2ccc(F)cc2C#N)CC(C)(C)C1.
What is the InChIKey of 5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile?
The InChIKey is CIBRGZOUZUHJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO/c1-11-6-14(9-16(2,3)8-11)19-15-5-4-13(17)7-12(15)10-18/h4-5,7,11,14H,6,8-9H2,1-3H3.
What are the key properties of 5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile?
5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile has a molecular weight of 261.34 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile is sourced from PubChem (CID 63668713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).