6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol

C22H29F3O — CID 19387599

IUPAC6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol
SMILESCCCC1CCC(C2CC3(C2)CC(O)(c2cc(F)c(F)c(F)c2)C3)CC1
InChIInChI=1S/C22H29F3O/c1-2-3-14-4-6-15(7-5-14)16-10-21(11-16)12-22(26,13-21)17-8-18(23)20(25)19(24)9-17/h8-9,14-16,26H,2-7,10-13H2,1H3
InChIKeyHYCOFJQIEYAAKK-UHFFFAOYSA-N
MW366.47 g/mol
LogP6.09
Rot. Bonds4

About 6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol

6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol (PubChem CID 19387599) has the molecular formula C22H29F3O and a molecular weight of 366.47 g/mol. Its IUPAC name is 6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol.

Molecular Properties

Compound Name6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol
PubChem CID19387599
Molecular FormulaC22H29F3O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol
SMILESCCCC1CCC(C2CC3(C2)CC(O)(c2cc(F)c(F)c(F)c2)C3)CC1
InChIInChI=1S/C22H29F3O/c1-2-3-14-4-6-15(7-5-14)16-10-21(11-16)12-22(26,13-21)17-8-18(23)20(25)19(24)9-17/h8-9,14-16,26H,2-7,10-13H2,1H3
InChIKeyHYCOFJQIEYAAKK-UHFFFAOYSA-N
XLogP6.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
CID 58555509
1,2,3-trifluoro-5-[2-(4-propylcyclohexyl)propyl]benzene
CID 139691879
magnesium;5-bromo-1,2,3-trifluorobenzene;hydride;4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexan-1-one;4-[4-(5-propyloxan-2-yl)cyclohexyl]-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol
CID 159981552
1,2-difluoro-3-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 71202451
1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 86326322
4-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 46864015
3,3,4,5,6-pentafluoro-2-(4-propylcyclohexyl)-1,2-dihydroindene
CID 134457069
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
1,2,3-trifluoro-5-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657050
2-(difluoromethyl)-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 15041745
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168

Frequently Asked Questions

What is the IUPAC name of 6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol?
The IUPAC name of 6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol (CID 19387599) is 6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol.
What is the SMILES notation for 6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol?
The canonical SMILES for 6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol is CCCC1CCC(C2CC3(C2)CC(O)(c2cc(F)c(F)c(F)c2)C3)CC1.
What is the InChIKey of 6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol?
The InChIKey is HYCOFJQIEYAAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O/c1-2-3-14-4-6-15(7-5-14)16-10-21(11-16)12-22(26,13-21)17-8-18(23)20(25)19(24)9-17/h8-9,14-16,26H,2-7,10-13H2,1H3.
What are the key properties of 6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol?
6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol has a molecular weight of 366.47 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-propylcyclohexyl)-2-(3,4,5-trifluorophenyl)spiro[3.3]heptan-2-ol is sourced from PubChem (CID 19387599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).