2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene

C9H6BrClF4O — CID 176513372

IUPAC2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene
SMILESFC(F)C(F)(F)COc1cccc(Cl)c1Br
InChIInChI=1S/C9H6BrClF4O/c10-7-5(11)2-1-3-6(7)16-4-9(14,15)8(12)13/h1-3,8H,4H2
InChIKeyYVJOZJBJQMUJPQ-UHFFFAOYSA-N
MW321.50 g/mol
LogP4.38
Rot. Bonds4

About 2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene

2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene (PubChem CID 176513372) has the molecular formula C9H6BrClF4O and a molecular weight of 321.50 g/mol. Its IUPAC name is 2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene.

Molecular Properties

Compound Name2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene
PubChem CID176513372
Molecular FormulaC9H6BrClF4O
Molecular Weight321.50 g/mol
Exact Mass319.92
IUPAC Name2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene
SMILESFC(F)C(F)(F)COc1cccc(Cl)c1Br
InChIInChI=1S/C9H6BrClF4O/c10-7-5(11)2-1-3-6(7)16-4-9(14,15)8(12)13/h1-3,8H,4H2
InChIKeyYVJOZJBJQMUJPQ-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene
CID 176513356
3-chloro-4-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 78996104
2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 21071395
2-bromo-1-chloro-3-(methoxymethoxy)benzene
CID 164894389
2-bromo-N'-hydroxy-6-(2,2,3,3-tetrafluoropropoxy)benzenecarboximidamide
CID 114883471
2-bromo-4-methoxy-1-(2,2,3,3-tetrafluoropropoxy)benzene
CID 176513361
2-bromo-1-chloro-3-(2-methoxyethoxy)benzene
CID 156587191
2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
CID 29004799
1-bromo-2-chloro-3-(2,2,2-trifluoroethoxy)benzene
CID 156587176
1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene
CID 86068630
2-bromo-1-chloro-3-(cyclohexylmethoxy)benzene
CID 156587194
2-chloro-4-(2,2,3,3-tetrafluoropropoxy)pyrimidine
CID 62338130

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene?
The IUPAC name of 2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene (CID 176513372) is 2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene.
What is the SMILES notation for 2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene?
The canonical SMILES for 2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene is FC(F)C(F)(F)COc1cccc(Cl)c1Br.
What is the InChIKey of 2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene?
The InChIKey is YVJOZJBJQMUJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClF4O/c10-7-5(11)2-1-3-6(7)16-4-9(14,15)8(12)13/h1-3,8H,4H2.
What are the key properties of 2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene?
2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene has a molecular weight of 321.50 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene is sourced from PubChem (CID 176513372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).