3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine

C22H28ClF6NO2 — CID 19032575

IUPAC3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine
SMILESCOCc1nccc(OC2CCC(C(C3CCCCC3)(C(F)(F)F)C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C22H28ClF6NO2/c1-31-13-17-19(23)18(11-12-30-17)32-16-9-7-15(8-10-16)20(21(24,25)26,22(27,28)29)14-5-3-2-4-6-14/h11-12,14-16H,2-10,13H2,1H3
InChIKeyLLBZBLYXRDQYDP-UHFFFAOYSA-N
MW487.91 g/mol
LogP7.51
Rot. Bonds6

About 3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine

3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine (PubChem CID 19032575) has the molecular formula C22H28ClF6NO2 and a molecular weight of 487.91 g/mol. Its IUPAC name is 3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine.

Molecular Properties

Compound Name3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine
PubChem CID19032575
Molecular FormulaC22H28ClF6NO2
Molecular Weight487.91 g/mol
Exact Mass487.17
IUPAC Name3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine
SMILESCOCc1nccc(OC2CCC(C(C3CCCCC3)(C(F)(F)F)C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C22H28ClF6NO2/c1-31-13-17-19(23)18(11-12-30-17)32-16-9-7-15(8-10-16)20(21(24,25)26,22(27,28)29)14-5-3-2-4-6-14/h11-12,14-16H,2-10,13H2,1H3
InChIKeyLLBZBLYXRDQYDP-UHFFFAOYSA-N
XLogP7.51
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.91
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine?
The IUPAC name of 3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine (CID 19032575) is 3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine.
What is the SMILES notation for 3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine?
The canonical SMILES for 3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine is COCc1nccc(OC2CCC(C(C3CCCCC3)(C(F)(F)F)C(F)(F)F)CC2)c1Cl.
What is the InChIKey of 3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine?
The InChIKey is LLBZBLYXRDQYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF6NO2/c1-31-13-17-19(23)18(11-12-30-17)32-16-9-7-15(8-10-16)20(21(24,25)26,22(27,28)29)14-5-3-2-4-6-14/h11-12,14-16H,2-10,13H2,1H3.
What are the key properties of 3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine?
3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine has a molecular weight of 487.91 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]oxy-2-(methoxymethyl)pyridine is sourced from PubChem (CID 19032575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).