2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane

C35H42F4O2 — CID 58953431

IUPAC2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCc1ccc2cc(-c3ccc(CCC4OCC(C5CCC(CCC)CC5)CO4)c(C(F)(F)F)c3F)ccc2c1
InChIInChI=1S/C35H42F4O2/c1-3-5-23-7-10-25(11-8-23)30-21-40-32(41-22-30)18-16-26-15-17-31(34(36)33(26)35(37,38)39)29-14-13-27-19-24(6-4-2)9-12-28(27)20-29/h9,12-15,17,19-20,23,25,30,32H,3-8,10-11,16,18,21-22H2,1-2H3
InChIKeyRBAAZSRNDAZATR-UHFFFAOYSA-N
MW570.71 g/mol
LogP10.15
Rot. Bonds9

About 2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane

2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane (PubChem CID 58953431) has the molecular formula C35H42F4O2 and a molecular weight of 570.71 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane
PubChem CID58953431
Molecular FormulaC35H42F4O2
Molecular Weight570.71 g/mol
Exact Mass570.31
IUPAC Name2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCc1ccc2cc(-c3ccc(CCC4OCC(C5CCC(CCC)CC5)CO4)c(C(F)(F)F)c3F)ccc2c1
InChIInChI=1S/C35H42F4O2/c1-3-5-23-7-10-25(11-8-23)30-21-40-32(41-22-30)18-16-26-15-17-31(34(36)33(26)35(37,38)39)29-14-13-27-19-24(6-4-2)9-12-28(27)20-29/h9,12-15,17,19-20,23,25,30,32H,3-8,10-11,16,18,21-22H2,1-2H3
InChIKeyRBAAZSRNDAZATR-UHFFFAOYSA-N
XLogP10.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane (CID 58953431) is 2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane is CCCc1ccc2cc(-c3ccc(CCC4OCC(C5CCC(CCC)CC5)CO4)c(C(F)(F)F)c3F)ccc2c1.
What is the InChIKey of 2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The InChIKey is RBAAZSRNDAZATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F4O2/c1-3-5-23-7-10-25(11-8-23)30-21-40-32(41-22-30)18-16-26-15-17-31(34(36)33(26)35(37,38)39)29-14-13-27-19-24(6-4-2)9-12-28(27)20-29/h9,12-15,17,19-20,23,25,30,32H,3-8,10-11,16,18,21-22H2,1-2H3.
What are the key properties of 2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane has a molecular weight of 570.71 g/mol, XLogP of 10.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-(6-propylnaphthalen-2-yl)-2-(trifluoromethyl)phenyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 58953431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).