2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene

C9H5BrF5IO — CID 165412330

IUPAC2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene
SMILESFC(F)(F)C(F)(F)COc1ccc(I)cc1Br
InChIInChI=1S/C9H5BrF5IO/c10-6-3-5(16)1-2-7(6)17-4-8(11,12)9(13,14)15/h1-3H,4H2
InChIKeyMDWPXRCHUGYQFR-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.63
Rot. Bonds3

About 2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene

2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene (PubChem CID 165412330) has the molecular formula C9H5BrF5IO and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene.

Molecular Properties

Compound Name2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene
PubChem CID165412330
Molecular FormulaC9H5BrF5IO
Molecular Weight430.94 g/mol
Exact Mass429.85
IUPAC Name2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene
SMILESFC(F)(F)C(F)(F)COc1ccc(I)cc1Br
InChIInChI=1S/C9H5BrF5IO/c10-6-3-5(16)1-2-7(6)17-4-8(11,12)9(13,14)15/h1-3H,4H2
InChIKeyMDWPXRCHUGYQFR-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(2,2,3,3,3-pentafluoropropoxy)benzene
CID 95757097
(2-bromo-4-iodophenyl) trifluoromethanesulfonate
CID 138967530
[4-methoxy-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine
CID 164885130
2-bromo-4-methoxy-1-(2,2,3,3-tetrafluoropropoxy)benzene
CID 176513361
2-(2,2,3,3,4,4-hexafluoro-5-hydroxypentoxy)-4-iodobenzoic acid
CID 168826337
2-bromo-5-methyl-8-(2,2,3,3,3-pentafluoropropoxy)-[1,2,4]triazolo[1,5-a]pyridine
CID 129216777
1-bromo-5-chloro-4-(2,2-difluoropropoxy)-2-iodobenzene
CID 164888657
5-fluoro-4-methyl-2-(2,2,3,3,3-pentafluoropropoxy)aniline
CID 103591059
tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
CID 165412323
5-(3-oxobut-1-en-2-yl)-2-(2,2,3,3,3-pentafluoropropoxy)benzoic acid
CID 163553110
1-(2-bromo-4-methylphenoxy)-2-methylpropan-2-ol
CID 60878410
1,4-dibromo-2-fluoro-5-(2,2,2-trifluoroethoxy)benzene
CID 169337045

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene?
The IUPAC name of 2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene (CID 165412330) is 2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene.
What is the SMILES notation for 2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene?
The canonical SMILES for 2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene is FC(F)(F)C(F)(F)COc1ccc(I)cc1Br.
What is the InChIKey of 2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene?
The InChIKey is MDWPXRCHUGYQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF5IO/c10-6-3-5(16)1-2-7(6)17-4-8(11,12)9(13,14)15/h1-3H,4H2.
What are the key properties of 2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene?
2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene has a molecular weight of 430.94 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene is sourced from PubChem (CID 165412330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).