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

C100H116F12 — CID 157263040

IUPAC1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
SMILESCC1CCC(C2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1.CC1CCC(C2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1.CC1CCC(C2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1.CC1CCC(C2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/4C25H29F3/c4*1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-23(26)25(28)24(27)15-22/h4*10-19H,2-9H2,1H3
InChIKeyAXRLAJSVWDRUAO-UHFFFAOYSA-N
MW1546.00 g/mol
LogP31.48
Rot. Bonds12

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

1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene (PubChem CID 157263040) has the molecular formula C100H116F12 and a molecular weight of 1546.00 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
PubChem CID157263040
Molecular FormulaC100H116F12
Molecular Weight1546.00 g/mol
Exact Mass1544.89
IUPAC Name1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
SMILESCC1CCC(C2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1.CC1CCC(C2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1.CC1CCC(C2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1.CC1CCC(C2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/4C25H29F3/c4*1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-23(26)25(28)24(27)15-22/h4*10-19H,2-9H2,1H3
InChIKeyAXRLAJSVWDRUAO-UHFFFAOYSA-N
XLogP31.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001546.00
LogP ≤ 531.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]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

1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144841355
1,2-difluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 22886833
1-fluoro-2,3-dimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 143209910
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
bis(1-methyl-4-(4-methylcyclohexyl)benzene);hexakis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);bis(1-methyl-4-(4-methylphenyl)benzene)
CID 157498601
2-fluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-methylbenzene;bis(1-methyl-4-(4-methylcyclohexyl)benzene);bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);bis(1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene);bis(1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene);1-methyl-4-(4-methylphenyl)benzene;molecular hydrogen
CID 160558851
1,2,3-trifluoro-5-[4-[4-(fluoromethyl)cyclohexyl]phenyl]benzene
CID 59938749
2-fluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144809449
2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane;molecular hydrogen
CID 158317433
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20580006
2-propyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384631
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385102

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene (CID 157263040) is 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene is CC1CCC(C2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1.CC1CCC(C2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1.CC1CCC(C2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1.CC1CCC(C2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene?
The InChIKey is AXRLAJSVWDRUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C25H29F3/c4*1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-23(26)25(28)24(27)15-22/h4*10-19H,2-9H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene?
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene has a molecular weight of 1546.00 g/mol, XLogP of 31.48, 12 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-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene is sourced from PubChem (CID 157263040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).