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

C9H6BrF5O — CID 176513356

IUPAC2-bromo-1-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene
SMILESFc1cccc(OCC(F)(F)C(F)F)c1Br
InChIInChI=1S/C9H6BrF5O/c10-7-5(11)2-1-3-6(7)16-4-9(14,15)8(12)13/h1-3,8H,4H2
InChIKeyXKMRVFFPUXDGCY-UHFFFAOYSA-N
MW305.04 g/mol
LogP3.87
Rot. Bonds4

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

2-bromo-1-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene (PubChem CID 176513356) has the molecular formula C9H6BrF5O and a molecular weight of 305.04 g/mol. Its IUPAC name is 2-bromo-1-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene.

Molecular Properties

Compound Name2-bromo-1-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene
PubChem CID176513356
Molecular FormulaC9H6BrF5O
Molecular Weight305.04 g/mol
Exact Mass303.95
IUPAC Name2-bromo-1-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene
SMILESFc1cccc(OCC(F)(F)C(F)F)c1Br
InChIInChI=1S/C9H6BrF5O/c10-7-5(11)2-1-3-6(7)16-4-9(14,15)8(12)13/h1-3,8H,4H2
InChIKeyXKMRVFFPUXDGCY-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.04
LogP ≤ 53.87
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-chloro-3-(2,2,3,3-tetrafluoropropoxy)benzene
CID 176513372
1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473771
2-bromo-N'-hydroxy-6-(2,2,3,3-tetrafluoropropoxy)benzenecarboximidamide
CID 114883471
2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 21071395
2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
CID 29004799
2-bromo-4-methoxy-1-(2,2,3,3-tetrafluoropropoxy)benzene
CID 176513361
(1R)-1-[5-fluoro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine
CID 29004893
2-bromo-1-fluoro-3-(methoxymethoxy)benzene;2-bromo-3-fluorophenol
CID 167679834
1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene
CID 86068630
3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
CID 43658096
ethyl 2-(2,2,3,3-tetrafluoropropoxy)benzoate
CID 19622898
2-(2-bromo-3-fluorophenoxy)-1,3-difluoro-5-(trifluoromethyl)benzene
CID 169337177

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene?
The IUPAC name of 2-bromo-1-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene (CID 176513356) is 2-bromo-1-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene.
What is the SMILES notation for 2-bromo-1-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene?
The canonical SMILES for 2-bromo-1-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene is Fc1cccc(OCC(F)(F)C(F)F)c1Br.
What is the InChIKey of 2-bromo-1-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene?
The InChIKey is XKMRVFFPUXDGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF5O/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-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene?
2-bromo-1-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene has a molecular weight of 305.04 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene is sourced from PubChem (CID 176513356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).