4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene

C25H24BrF3O2 — CID 67826025

IUPAC4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
SMILESCC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C25H24BrF3O2/c1-25(2,20-12-11-18(26)16-22(20)31-24(28)29)14-6-7-17-10-13-21(27)23(15-17)30-19-8-4-3-5-9-19/h3-5,8-13,15-16,24H,6-7,14H2,1-2H3
InChIKeySRDITQOJJROMDT-UHFFFAOYSA-N
MW493.36 g/mol
LogP8.28
Rot. Bonds9

About 4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene

4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene (PubChem CID 67826025) has the molecular formula C25H24BrF3O2 and a molecular weight of 493.36 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene.

Molecular Properties

Compound Name4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
PubChem CID67826025
Molecular FormulaC25H24BrF3O2
Molecular Weight493.36 g/mol
Exact Mass492.09
IUPAC Name4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
SMILESCC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C25H24BrF3O2/c1-25(2,20-12-11-18(26)16-22(20)31-24(28)29)14-6-7-17-10-13-21(27)23(15-17)30-19-8-4-3-5-9-19/h3-5,8-13,15-16,24H,6-7,14H2,1-2H3
InChIKeySRDITQOJJROMDT-UHFFFAOYSA-N
XLogP8.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene?
The IUPAC name of 4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene (CID 67826025) is 4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene.
What is the SMILES notation for 4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene?
The canonical SMILES for 4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene is CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Br)cc1OC(F)F.
What is the InChIKey of 4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene?
The InChIKey is SRDITQOJJROMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF3O2/c1-25(2,20-12-11-18(26)16-22(20)31-24(28)29)14-6-7-17-10-13-21(27)23(15-17)30-19-8-4-3-5-9-19/h3-5,8-13,15-16,24H,6-7,14H2,1-2H3.
What are the key properties of 4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene?
4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene has a molecular weight of 493.36 g/mol, XLogP of 8.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(difluoromethoxy)-1-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene is sourced from PubChem (CID 67826025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).