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

C23H33F3 — CID 67789259

IUPAC1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene
SMILESCCCCCCCC1CC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)C1
InChIInChI=1S/C23H33F3/c1-2-3-4-5-6-7-16-12-19(13-16)17-8-10-18(11-9-17)20-14-21(24)23(26)22(25)15-20/h14-19H,2-13H2,1H3
InChIKeyYAWSJBJWQRZMGQ-UHFFFAOYSA-N
MW366.51 g/mol
LogP7.76
Rot. Bonds8

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

1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene (PubChem CID 67789259) has the molecular formula C23H33F3 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene
PubChem CID67789259
Molecular FormulaC23H33F3
Molecular Weight366.51 g/mol
Exact Mass366.25
IUPAC Name1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene
SMILESCCCCCCCC1CC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)C1
InChIInChI=1S/C23H33F3/c1-2-3-4-5-6-7-16-12-19(13-16)17-8-10-18(11-9-17)20-14-21(24)23(26)22(25)15-20/h14-19H,2-13H2,1H3
InChIKeyYAWSJBJWQRZMGQ-UHFFFAOYSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 57.76
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'}

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Related Compounds

2-heptyl-6-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867239
2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837354
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870077
5-[4-(3-ethylcyclobutyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 67788915
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398
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
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
2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384775
6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene
CID 20808156
2-(3,5-difluoro-4-propylphenyl)-6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837055

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene (CID 67789259) is 1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene is CCCCCCCC1CC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)C1.
What is the InChIKey of 1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene?
The InChIKey is YAWSJBJWQRZMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3/c1-2-3-4-5-6-7-16-12-19(13-16)17-8-10-18(11-9-17)20-14-21(24)23(26)22(25)15-20/h14-19H,2-13H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene?
1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene has a molecular weight of 366.51 g/mol, XLogP of 7.76, 8 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-heptylcyclobutyl)cyclohexyl]benzene is sourced from PubChem (CID 67789259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).