4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene

C15H18BrF3O — CID 22913821

IUPAC4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene
SMILESFc1cc(C2CCC(CBr)CC2)ccc1OCC(F)F
InChIInChI=1S/C15H18BrF3O/c16-8-10-1-3-11(4-2-10)12-5-6-14(13(17)7-12)20-9-15(18)19/h5-7,10-11,15H,1-4,8-9H2
InChIKeyKSWGPEZAJYBUJT-UHFFFAOYSA-N
MW351.21 g/mol
LogP5.14
Rot. Bonds5

About 4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene

4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene (PubChem CID 22913821) has the molecular formula C15H18BrF3O and a molecular weight of 351.21 g/mol. Its IUPAC name is 4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene.

Molecular Properties

Compound Name4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene
PubChem CID22913821
Molecular FormulaC15H18BrF3O
Molecular Weight351.21 g/mol
Exact Mass350.05
IUPAC Name4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene
SMILESFc1cc(C2CCC(CBr)CC2)ccc1OCC(F)F
InChIInChI=1S/C15H18BrF3O/c16-8-10-1-3-11(4-2-10)12-5-6-14(13(17)7-12)20-9-15(18)19/h5-7,10-11,15H,1-4,8-9H2
InChIKeyKSWGPEZAJYBUJT-UHFFFAOYSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.21
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethoxy)-2,3-difluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]benzene
CID 162516344
4-[4-(2,2-difluoroethoxy)-3-fluorophenyl]-1-(5-methoxypentyl)silinane
CID 54736791
2-fluoro-1-(fluoromethoxy)-4-(4-propylcyclohexyl)benzene
CID 70841823
4-[4-(bromomethyl)cyclohexyl]-2-fluoro-1-(4-fluorophenyl)benzene
CID 23364832
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
1-[4-(bromomethyl)cyclohexyl]-4-fluorobenzene
CID 177244995
2-fluoro-1-(fluoromethoxy)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;fluoroform
CID 157103030
4-(4-ethylcyclohexyl)-2-fluoro-1-octoxybenzene
CID 57265159
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656775
4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene
CID 22913905
2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-(2-methylpropoxy)benzene
CID 144809398

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene?
The IUPAC name of 4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene (CID 22913821) is 4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene.
What is the SMILES notation for 4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene?
The canonical SMILES for 4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene is Fc1cc(C2CCC(CBr)CC2)ccc1OCC(F)F.
What is the InChIKey of 4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene?
The InChIKey is KSWGPEZAJYBUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3O/c16-8-10-1-3-11(4-2-10)12-5-6-14(13(17)7-12)20-9-15(18)19/h5-7,10-11,15H,1-4,8-9H2.
What are the key properties of 4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene?
4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene has a molecular weight of 351.21 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene is sourced from PubChem (CID 22913821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).