9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane

C23H33F3O — CID 15201511

IUPAC9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane
SMILESCCCCCC1CCC2(CC1)CCC(c1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C23H33F3O/c1-2-3-4-5-18-10-14-22(15-11-18)16-12-20(13-17-22)19-6-8-21(9-7-19)27-23(24,25)26/h6-9,18,20H,2-5,10-17H2,1H3
InChIKeyITLHWUWBFHPBPE-UHFFFAOYSA-N
MW382.51 g/mol
LogP8.00
Rot. Bonds6

About 9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane

9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane (PubChem CID 15201511) has the molecular formula C23H33F3O and a molecular weight of 382.51 g/mol. Its IUPAC name is 9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane.

Molecular Properties

Compound Name9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane
PubChem CID15201511
Molecular FormulaC23H33F3O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane
SMILESCCCCCC1CCC2(CC1)CCC(c1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C23H33F3O/c1-2-3-4-5-18-10-14-22(15-11-18)16-12-20(13-17-22)19-6-8-21(9-7-19)27-23(24,25)26/h6-9,18,20H,2-5,10-17H2,1H3
InChIKeyITLHWUWBFHPBPE-UHFFFAOYSA-N
XLogP8.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
1-[2-(4-propylcyclohexyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]cyclohexan-1-ol
CID 22908550
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344
1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
CID 20538917
1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
CID 20538913
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene
CID 23193009
1-(4-fluoro-4-propylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 67922495
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 22080296
[4-(4-pentylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 86176497
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763

Frequently Asked Questions

What is the IUPAC name of 9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane?
The IUPAC name of 9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane (CID 15201511) is 9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane.
What is the SMILES notation for 9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane?
The canonical SMILES for 9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane is CCCCCC1CCC2(CC1)CCC(c1ccc(OC(F)(F)F)cc1)CC2.
What is the InChIKey of 9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane?
The InChIKey is ITLHWUWBFHPBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3O/c1-2-3-4-5-18-10-14-22(15-11-18)16-12-20(13-17-22)19-6-8-21(9-7-19)27-23(24,25)26/h6-9,18,20H,2-5,10-17H2,1H3.
What are the key properties of 9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane?
9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane has a molecular weight of 382.51 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pentyl-3-[4-(trifluoromethoxy)phenyl]spiro[5.5]undecane is sourced from PubChem (CID 15201511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).