2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane

C23H30F4O2 — CID 20656772

IUPAC2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESFc1cc(C2CCC(C3CCC(C4OCCCO4)CC3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C23H30F4O2/c24-21-14-19(10-11-20(21)23(25,26)27)17-4-2-15(3-5-17)16-6-8-18(9-7-16)22-28-12-1-13-29-22/h10-11,14-18,22H,1-9,12-13H2
InChIKeyACEZGGWPDNRKQC-UHFFFAOYSA-N
MW414.48 g/mol
LogP6.69
Rot. Bonds3

About 2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane

2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane (PubChem CID 20656772) has the molecular formula C23H30F4O2 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane
PubChem CID20656772
Molecular FormulaC23H30F4O2
Molecular Weight414.48 g/mol
Exact Mass414.22
IUPAC Name2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESFc1cc(C2CCC(C3CCC(C4OCCCO4)CC3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C23H30F4O2/c24-21-14-19(10-11-20(21)23(25,26)27)17-4-2-15(3-5-17)16-6-8-18(9-7-16)22-28-12-1-13-29-22/h10-11,14-18,22H,1-9,12-13H2
InChIKeyACEZGGWPDNRKQC-UHFFFAOYSA-N
XLogP6.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane
CID 122502000
2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 22915757
2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867569
2-fluoro-4-[4-[4-(4-methylpentyl)cyclohexyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 19702487
2-fluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 19695440
2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870302
3-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 103852553
2-fluoro-4-(4-pentan-2-ylcyclohexyl)-1-(trifluoromethyl)benzene
CID 162555914
4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 54065273
4-cyclopropyl-2-iodo-1-(trifluoromethyl)benzene
CID 130067640
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656726
2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22044576

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane (CID 20656772) is 2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane is Fc1cc(C2CCC(C3CCC(C4OCCCO4)CC3)CC2)ccc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
The InChIKey is ACEZGGWPDNRKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4O2/c24-21-14-19(10-11-20(21)23(25,26)27)17-4-2-15(3-5-17)16-6-8-18(9-7-16)22-28-12-1-13-29-22/h10-11,14-18,22H,1-9,12-13H2.
What are the key properties of 2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane has a molecular weight of 414.48 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20656772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).