2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene

C22H24BrF3O — CID 66582375

IUPAC2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene
SMILESFCC1(CF)CCC(COc2ccc(Cc3cc(Br)ccc3F)cc2)CC1
InChIInChI=1S/C22H24BrF3O/c23-19-3-6-21(26)18(12-19)11-16-1-4-20(5-2-16)27-13-17-7-9-22(14-24,15-25)10-8-17/h1-6,12,17H,7-11,13-15H2
InChIKeyUUBWCRXORNPIKZ-UHFFFAOYSA-N
MW441.33 g/mol
LogP6.67
Rot. Bonds7

About 2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene

2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene (PubChem CID 66582375) has the molecular formula C22H24BrF3O and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene.

Molecular Properties

Compound Name2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene
PubChem CID66582375
Molecular FormulaC22H24BrF3O
Molecular Weight441.33 g/mol
Exact Mass440.10
IUPAC Name2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene
SMILESFCC1(CF)CCC(COc2ccc(Cc3cc(Br)ccc3F)cc2)CC1
InChIInChI=1S/C22H24BrF3O/c23-19-3-6-21(26)18(12-19)11-16-1-4-20(5-2-16)27-13-17-7-9-22(14-24,15-25)10-8-17/h1-6,12,17H,7-11,13-15H2
InChIKeyUUBWCRXORNPIKZ-UHFFFAOYSA-N
XLogP6.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene?
The IUPAC name of 2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene (CID 66582375) is 2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene.
What is the SMILES notation for 2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene?
The canonical SMILES for 2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene is FCC1(CF)CCC(COc2ccc(Cc3cc(Br)ccc3F)cc2)CC1.
What is the InChIKey of 2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene?
The InChIKey is UUBWCRXORNPIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF3O/c23-19-3-6-21(26)18(12-19)11-16-1-4-20(5-2-16)27-13-17-7-9-22(14-24,15-25)10-8-17/h1-6,12,17H,7-11,13-15H2.
What are the key properties of 2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene?
2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene has a molecular weight of 441.33 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-bromo-1-fluorobenzene is sourced from PubChem (CID 66582375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).