1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene

C26H39F3 — CID 139725203

IUPAC1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
SMILESCCCCCC1CCC(CCCC2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C26H39F3/c1-2-3-4-6-19-9-11-20(12-10-19)7-5-8-21-13-15-22(16-14-21)23-17-24(27)26(29)25(28)18-23/h17-22H,2-16H2,1H3
InChIKeyUBHMEAVQNKXMAB-UHFFFAOYSA-N
MW408.59 g/mol
LogP8.93
Rot. Bonds9

About 1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene

1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene (PubChem CID 139725203) has the molecular formula C26H39F3 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
PubChem CID139725203
Molecular FormulaC26H39F3
Molecular Weight408.59 g/mol
Exact Mass408.30
IUPAC Name1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
SMILESCCCCCC1CCC(CCCC2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C26H39F3/c1-2-3-4-6-19-9-11-20(12-10-19)7-5-8-21-13-15-22(16-14-21)23-17-24(27)26(29)25(28)18-23/h17-22H,2-16H2,1H3
InChIKeyUBHMEAVQNKXMAB-UHFFFAOYSA-N
XLogP8.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-heptyl-6-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867239
1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene
CID 67789259
2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837354
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589726
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398
CID 162030737
CID 162030737
2-fluoro-1-iodo-4-(4-pentylcyclohexyl)benzene
CID 59592418
4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
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

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene (CID 139725203) is 1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene is CCCCCC1CCC(CCCC2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene?
The InChIKey is UBHMEAVQNKXMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F3/c1-2-3-4-6-19-9-11-20(12-10-19)7-5-8-21-13-15-22(16-14-21)23-17-24(27)26(29)25(28)18-23/h17-22H,2-16H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene?
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene has a molecular weight of 408.59 g/mol, XLogP of 8.93, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene is sourced from PubChem (CID 139725203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).