5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile

C15H15F4NO2 — CID 135337657

IUPAC5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile
SMILESCOc1cc(OC2CCC(C(F)(F)F)CC2)c(F)cc1C#N
InChIInChI=1S/C15H15F4NO2/c1-21-13-7-14(12(16)6-9(13)8-20)22-11-4-2-10(3-5-11)15(17,18)19/h6-7,10-11H,2-5H2,1H3
InChIKeyOEXMHXYLPRUMAK-UHFFFAOYSA-N
MW317.28 g/mol
LogP4.21
Rot. Bonds3

About 5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile

5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile (PubChem CID 135337657) has the molecular formula C15H15F4NO2 and a molecular weight of 317.28 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile
PubChem CID135337657
Molecular FormulaC15H15F4NO2
Molecular Weight317.28 g/mol
Exact Mass317.10
IUPAC Name5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile
SMILESCOc1cc(OC2CCC(C(F)(F)F)CC2)c(F)cc1C#N
InChIInChI=1S/C15H15F4NO2/c1-21-13-7-14(12(16)6-9(13)8-20)22-11-4-2-10(3-5-11)15(17,18)19/h6-7,10-11H,2-5H2,1H3
InChIKeyOEXMHXYLPRUMAK-UHFFFAOYSA-N
XLogP4.21
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile?
The IUPAC name of 5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile (CID 135337657) is 5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile.
What is the SMILES notation for 5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile?
The canonical SMILES for 5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile is COc1cc(OC2CCC(C(F)(F)F)CC2)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile?
The InChIKey is OEXMHXYLPRUMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4NO2/c1-21-13-7-14(12(16)6-9(13)8-20)22-11-4-2-10(3-5-11)15(17,18)19/h6-7,10-11H,2-5H2,1H3.
What are the key properties of 5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile?
5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile has a molecular weight of 317.28 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-4-[4-(trifluoromethyl)cyclohexyl]oxybenzonitrile is sourced from PubChem (CID 135337657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).