1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium

C15H23FNO+ — CID 18982636

IUPAC1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium
SMILESCC(C)C1(C)CCCC(Oc2cccc[n+]2F)C1
InChIInChI=1S/C15H23FNO/c1-12(2)15(3)9-6-7-13(11-15)18-14-8-4-5-10-17(14)16/h4-5,8,10,12-13H,6-7,9,11H2,1-3H3/q+1
InChIKeyNLEQZQWSRWZATB-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.69
Rot. Bonds3

About 1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium

1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium (PubChem CID 18982636) has the molecular formula C15H23FNO+ and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium.

Molecular Properties

Compound Name1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium
PubChem CID18982636
Molecular FormulaC15H23FNO+
Molecular Weight252.35 g/mol
Exact Mass252.18
IUPAC Name1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium
SMILESCC(C)C1(C)CCCC(Oc2cccc[n+]2F)C1
InChIInChI=1S/C15H23FNO/c1-12(2)15(3)9-6-7-13(11-15)18-14-8-4-5-10-17(14)16/h4-5,8,10,12-13H,6-7,9,11H2,1-3H3/q+1
InChIKeyNLEQZQWSRWZATB-UHFFFAOYSA-N
XLogP3.69
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium?
The IUPAC name of 1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium (CID 18982636) is 1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium.
What is the SMILES notation for 1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium?
The canonical SMILES for 1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium is CC(C)C1(C)CCCC(Oc2cccc[n+]2F)C1.
What is the InChIKey of 1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium?
The InChIKey is NLEQZQWSRWZATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FNO/c1-12(2)15(3)9-6-7-13(11-15)18-14-8-4-5-10-17(14)16/h4-5,8,10,12-13H,6-7,9,11H2,1-3H3/q+1.
What are the key properties of 1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium?
1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium has a molecular weight of 252.35 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(3-methyl-3-propan-2-ylcyclohexyl)oxypyridin-1-ium is sourced from PubChem (CID 18982636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).