5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene

C22H29F3O — CID 54430938

IUPAC5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene
SMILESCOC(CCC1CCC(c2cc(F)c(F)c(F)c2)CC1)=C1CCCCC1
InChIInChI=1S/C22H29F3O/c1-26-21(17-5-3-2-4-6-17)12-9-15-7-10-16(11-8-15)18-13-19(23)22(25)20(24)14-18/h13-16H,2-12H2,1H3
InChIKeyWHKSGXPTLLKMNL-UHFFFAOYSA-N
MW366.47 g/mol
LogP7.02
Rot. Bonds5

About 5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene

5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene (PubChem CID 54430938) has the molecular formula C22H29F3O and a molecular weight of 366.47 g/mol. Its IUPAC name is 5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene
PubChem CID54430938
Molecular FormulaC22H29F3O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene
SMILESCOC(CCC1CCC(c2cc(F)c(F)c(F)c2)CC1)=C1CCCCC1
InChIInChI=1S/C22H29F3O/c1-26-21(17-5-3-2-4-6-17)12-9-15-7-10-16(11-8-15)18-13-19(23)22(25)20(24)14-18/h13-16H,2-12H2,1H3
InChIKeyWHKSGXPTLLKMNL-UHFFFAOYSA-N
XLogP7.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54176801
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
1,2,3-trifluoro-5-[4-[2-(4-hex-4-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54387673
5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene
CID 163900040
2-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 139748673
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
CID 161202701
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589726
1,2-difluoro-3-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 71202451
5-[(Z)-1,2-difluoro-2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethenyl]-1,2,3-trifluorobenzene
CID 89147445

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene (CID 54430938) is 5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene is COC(CCC1CCC(c2cc(F)c(F)c(F)c2)CC1)=C1CCCCC1.
What is the InChIKey of 5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene?
The InChIKey is WHKSGXPTLLKMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O/c1-26-21(17-5-3-2-4-6-17)12-9-15-7-10-16(11-8-15)18-13-19(23)22(25)20(24)14-18/h13-16H,2-12H2,1H3.
What are the key properties of 5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene?
5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene has a molecular weight of 366.47 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-cyclohexylidene-3-methoxypropyl)cyclohexyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 54430938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).