5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene

C23H33F3 — CID 163900040

IUPAC5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene
SMILESCC(C)(C)C1CCC(CC2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C23H33F3/c1-23(2,3)19-10-6-16(7-11-19)12-15-4-8-17(9-5-15)18-13-20(24)22(26)21(25)14-18/h13-17,19H,4-12H2,1-3H3
InChIKeyQIZUHBFOTOIQIF-UHFFFAOYSA-N
MW366.51 g/mol
LogP7.62
Rot. Bonds3

About 5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene

5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene (PubChem CID 163900040) has the molecular formula C23H33F3 and a molecular weight of 366.51 g/mol. Its IUPAC name is 5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene
PubChem CID163900040
Molecular FormulaC23H33F3
Molecular Weight366.51 g/mol
Exact Mass366.25
IUPAC Name5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene
SMILESCC(C)(C)C1CCC(CC2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C23H33F3/c1-23(2,3)19-10-6-16(7-11-19)12-15-4-8-17(9-5-15)18-13-20(24)22(26)21(25)14-18/h13-17,19H,4-12H2,1-3H3
InChIKeyQIZUHBFOTOIQIF-UHFFFAOYSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene with MolForge

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Related Compounds

1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane
CID 59934768
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
4-(4-tert-butylcyclohexyl)-1,2-difluorobenzene
CID 144902495
5-[4-[4-(cyclopentylmethyl)cyclohexyl]phenyl]-1,2,3-trifluorobenzene
CID 67686334
1,2,3-trifluoro-5-[4-[2-(4-pent-3-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54176801
5-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene;5-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene;5-[4-(4-cyclopropylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene;5-[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene;5-[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[4-[4-(3-fluoropropyl)cyclohexyl]cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 162201293
4-[4-(4-tert-butylcyclohexyl)cyclohexyl]-1,2-difluorobenzene
CID 154010858
1,2,3-trifluoro-5-[4-[2-(4-hex-4-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54387673
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
1,2-difluoro-4-[4-[(4-propylcyclohexyl)methyl]cyclohexyl]benzene
CID 20657061
4-[4-(cyclohexylmethyl)cyclohexyl]-2-fluoro-1-methylbenzene
CID 54260126
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene (CID 163900040) is 5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene is CC(C)(C)C1CCC(CC2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene?
The InChIKey is QIZUHBFOTOIQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3/c1-23(2,3)19-10-6-16(7-11-19)12-15-4-8-17(9-5-15)18-13-20(24)22(26)21(25)14-18/h13-17,19H,4-12H2,1-3H3.
What are the key properties of 5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene?
5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene has a molecular weight of 366.51 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 163900040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).