2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene

C29H40BrF5 — CID 20654001

IUPAC2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene
SMILESFCCC1CCC(CCC2CCC(C3CCC(c4cc(F)c(C(F)(F)Br)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C29H40BrF5/c30-29(34,35)28-26(32)17-25(18-27(28)33)24-13-11-23(12-14-24)22-9-7-20(8-10-22)2-1-19-3-5-21(6-4-19)15-16-31/h17-24H,1-16H2
InChIKeyOCRFCYJDLTVMQA-UHFFFAOYSA-N
MW563.53 g/mol
LogP10.44
Rot. Bonds8

About 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene

2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 20654001) has the molecular formula C29H40BrF5 and a molecular weight of 563.53 g/mol. Its IUPAC name is 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene
PubChem CID20654001
Molecular FormulaC29H40BrF5
Molecular Weight563.53 g/mol
Exact Mass562.22
IUPAC Name2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene
SMILESFCCC1CCC(CCC2CCC(C3CCC(c4cc(F)c(C(F)(F)Br)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C29H40BrF5/c30-29(34,35)28-26(32)17-25(18-27(28)33)24-13-11-23(12-14-24)22-9-7-20(8-10-22)2-1-19-3-5-21(6-4-19)15-16-31/h17-24H,1-16H2
InChIKeyOCRFCYJDLTVMQA-UHFFFAOYSA-N
XLogP10.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]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

2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654003
1,2-difluoro-4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]benzene
CID 67843257
1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 163936290
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20654099
5-(4-cyclohexylcyclohexyl)-1,3-difluoro-2-(trifluoromethyl)benzene
CID 162547060
1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 70821004
1,3-difluoro-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 54517135
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20653816
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
2-[difluoro(iodo)methyl]-1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 20654197
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20654096
2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane
CID 158294877

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene (CID 20654001) is 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene is FCCC1CCC(CCC2CCC(C3CCC(c4cc(F)c(C(F)(F)Br)c(F)c4)CC3)CC2)CC1.
What is the InChIKey of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene?
The InChIKey is OCRFCYJDLTVMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BrF5/c30-29(34,35)28-26(32)17-25(18-27(28)33)24-13-11-23(12-14-24)22-9-7-20(8-10-22)2-1-19-3-5-21(6-4-19)15-16-31/h17-24H,1-16H2.
What are the key properties of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene?
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 563.53 g/mol, XLogP of 10.44, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 20654001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).