1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene

C17H16Br2F2O2 — CID 175877170

IUPAC1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene
SMILESCC(CC(C)Oc1c(F)cccc1Br)Oc1c(F)cccc1Br
InChIInChI=1S/C17H16Br2F2O2/c1-10(22-16-12(18)5-3-7-14(16)20)9-11(2)23-17-13(19)6-4-8-15(17)21/h3-8,10-11H,9H2,1-2H3
InChIKeyCLNKPAZDZUKETC-UHFFFAOYSA-N
MW450.12 g/mol
LogP6.11
Rot. Bonds6

About 1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene

1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene (PubChem CID 175877170) has the molecular formula C17H16Br2F2O2 and a molecular weight of 450.12 g/mol. Its IUPAC name is 1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene
PubChem CID175877170
Molecular FormulaC17H16Br2F2O2
Molecular Weight450.12 g/mol
Exact Mass447.95
IUPAC Name1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene
SMILESCC(CC(C)Oc1c(F)cccc1Br)Oc1c(F)cccc1Br
InChIInChI=1S/C17H16Br2F2O2/c1-10(22-16-12(18)5-3-7-14(16)20)9-11(2)23-17-13(19)6-4-8-15(17)21/h3-8,10-11H,9H2,1-2H3
InChIKeyCLNKPAZDZUKETC-UHFFFAOYSA-N
XLogP6.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.12
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene?
The IUPAC name of 1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene (CID 175877170) is 1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene.
What is the SMILES notation for 1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene?
The canonical SMILES for 1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene is CC(CC(C)Oc1c(F)cccc1Br)Oc1c(F)cccc1Br.
What is the InChIKey of 1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene?
The InChIKey is CLNKPAZDZUKETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2F2O2/c1-10(22-16-12(18)5-3-7-14(16)20)9-11(2)23-17-13(19)6-4-8-15(17)21/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene?
1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene has a molecular weight of 450.12 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[4-(2-bromo-6-fluorophenoxy)pentan-2-yloxy]-3-fluorobenzene is sourced from PubChem (CID 175877170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).