8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane

C20H25F3O2 — CID 58609061

IUPAC8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane
SMILESFc1cc(C2CCC(C3CCC4(CC3)OCCO4)CC2)cc(F)c1F
InChIInChI=1S/C20H25F3O2/c21-17-11-16(12-18(22)19(17)23)14-3-1-13(2-4-14)15-5-7-20(8-6-15)24-9-10-25-20/h11-15H,1-10H2
InChIKeyUJBSZMMJFROHJE-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.31
Rot. Bonds2

About 8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane

8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 58609061) has the molecular formula C20H25F3O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane
PubChem CID58609061
Molecular FormulaC20H25F3O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane
SMILESFc1cc(C2CCC(C3CCC4(CC3)OCCO4)CC2)cc(F)c1F
InChIInChI=1S/C20H25F3O2/c21-17-11-16(12-18(22)19(17)23)14-3-1-13(2-4-14)15-5-7-20(8-6-15)24-9-10-25-20/h11-15H,1-10H2
InChIKeyUJBSZMMJFROHJE-UHFFFAOYSA-N
XLogP5.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

8-[4-(3-fluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane
CID 21308588
8-(3,5-difluorophenyl)-1,4-dioxaspiro[4.5]decane
CID 20610161
4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexan-1-amine
CID 152934815
1-cyclohexyl-4-(3,4,5-trifluorophenyl)cycloheptane
CID 134447912
5-[4-(3-ethylcyclobutyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 67788915
1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene
CID 19695248
1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene
CID 144554072
1,2,3-trifluoro-5-[4-(4-hex-2-enylcyclohexyl)cyclohexyl]benzene
CID 54188231
1-(2,3-difluoro-4-methylphenyl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol
CID 58058754
1,2,3-trifluoro-5-[4-[4-[(E)-hex-2-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589936
8-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane
CID 151797013
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane (CID 58609061) is 8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane is Fc1cc(C2CCC(C3CCC4(CC3)OCCO4)CC2)cc(F)c1F.
What is the InChIKey of 8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is UJBSZMMJFROHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3O2/c21-17-11-16(12-18(22)19(17)23)14-3-1-13(2-4-14)15-5-7-20(8-6-15)24-9-10-25-20/h11-15H,1-10H2.
What are the key properties of 8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane?
8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 354.41 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 58609061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).