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

C21H29F3 — CID 11772113

IUPAC1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C21H29F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h12-17H,2-11H2,1H3
InChIKeyFEWMLRARKGRCCE-UHFFFAOYSA-N
MW338.46 g/mol
LogP6.98
Rot. Bonds4

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

1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene (PubChem CID 11772113) has the molecular formula C21H29F3 and a molecular weight of 338.46 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
PubChem CID11772113
Molecular FormulaC21H29F3
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C21H29F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h12-17H,2-11H2,1H3
InChIKeyFEWMLRARKGRCCE-UHFFFAOYSA-N
XLogP6.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.46
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexylbenzene
CID 13229
2-Fluorobiphenyl
CID 67579
Triphenylmethane
CID 10614
Benzene, ethyl(phenylethyl)-, mono-ar-ethyl deriv.
CID 521817
1,4-Dicyclohexylbenzene
CID 70664
meso-2,3-Diphenylbutane
CID 20735
4-Isopropylbiphenyl
CID 23503
1-Methyl-4-[(trans,trans)-4'-propyl[1,1'-bicyclohexyl]-4-yl]benzene
CID 576378
1,1-Diphenyl-2-methylpropane
CID 274386
4-Fluorobiphenyl
CID 9461
4,4'-Difluoro-1,1'-biphenyl
CID 9811
1,1'-(1-Methyl-1,3-propanediyl)bis(benzene)
CID 15203

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene (CID 11772113) is 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene is CCCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The InChIKey is FEWMLRARKGRCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h12-17H,2-11H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene has a molecular weight of 338.46 g/mol, XLogP of 6.98, 4 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-propylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 11772113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).