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

C24H23BrF2O — CID 21269631

IUPAC2-bromo-1-fluoro-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
SMILESCC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(F)c(Br)c1
InChIInChI=1S/C24H23BrF2O/c1-24(2,18-11-13-21(26)20(25)16-18)14-6-7-17-10-12-22(27)23(15-17)28-19-8-4-3-5-9-19/h3-5,8-13,15-16H,6-7,14H2,1-2H3
InChIKeyHOBVNXVJZDKVJF-UHFFFAOYSA-N
MW445.35 g/mol
LogP7.82
Rot. Bonds7

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

2-bromo-1-fluoro-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene (PubChem CID 21269631) has the molecular formula C24H23BrF2O and a molecular weight of 445.35 g/mol. Its IUPAC name is 2-bromo-1-fluoro-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene.

Molecular Properties

Compound Name2-bromo-1-fluoro-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
PubChem CID21269631
Molecular FormulaC24H23BrF2O
Molecular Weight445.35 g/mol
Exact Mass444.09
IUPAC Name2-bromo-1-fluoro-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
SMILESCC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(F)c(Br)c1
InChIInChI=1S/C24H23BrF2O/c1-24(2,18-11-13-21(26)20(25)16-18)14-6-7-17-10-12-22(27)23(15-17)28-19-8-4-3-5-9-19/h3-5,8-13,15-16H,6-7,14H2,1-2H3
InChIKeyHOBVNXVJZDKVJF-UHFFFAOYSA-N
XLogP7.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene?
The IUPAC name of 2-bromo-1-fluoro-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene (CID 21269631) is 2-bromo-1-fluoro-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene.
What is the SMILES notation for 2-bromo-1-fluoro-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene?
The canonical SMILES for 2-bromo-1-fluoro-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene is CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-bromo-1-fluoro-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene?
The InChIKey is HOBVNXVJZDKVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF2O/c1-24(2,18-11-13-21(26)20(25)16-18)14-6-7-17-10-12-22(27)23(15-17)28-19-8-4-3-5-9-19/h3-5,8-13,15-16H,6-7,14H2,1-2H3.
What are the key properties of 2-bromo-1-fluoro-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene?
2-bromo-1-fluoro-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene has a molecular weight of 445.35 g/mol, XLogP of 7.82, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene is sourced from PubChem (CID 21269631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).