1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one

C12H10BrF5O2 — CID 103473771

IUPAC1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESO=C(COCC(F)(F)C(F)F)Cc1cccc(F)c1Br
InChIInChI=1S/C12H10BrF5O2/c13-10-7(2-1-3-9(10)14)4-8(19)5-20-6-12(17,18)11(15)16/h1-3,11H,4-6H2
InChIKeyBJDNMFBSSVJTBK-UHFFFAOYSA-N
MW361.10 g/mol
LogP3.62
Rot. Bonds7

About 1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one

1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (PubChem CID 103473771) has the molecular formula C12H10BrF5O2 and a molecular weight of 361.10 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
PubChem CID103473771
Molecular FormulaC12H10BrF5O2
Molecular Weight361.10 g/mol
Exact Mass359.98
IUPAC Name1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESO=C(COCC(F)(F)C(F)F)Cc1cccc(F)c1Br
InChIInChI=1S/C12H10BrF5O2/c13-10-7(2-1-3-9(10)14)4-8(19)5-20-6-12(17,18)11(15)16/h1-3,11H,4-6H2
InChIKeyBJDNMFBSSVJTBK-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.10
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473795
1-(2-amino-3-pyridinyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473624
2-bromo-1-fluoro-3-(2,2,3,3-tetrafluoropropoxy)benzene
CID 176513356
1-(2-chloro-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473693
1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 107884171
1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473738
1-(2-bromo-3-fluorophenyl)-3-(ethylamino)propan-2-one
CID 116562639
5-amino-1-(2-bromo-3-fluorophenyl)pentan-2-one
CID 116553362
1-(2-bromo-3-fluorophenyl)pent-4-en-2-one
CID 116659410
1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one
CID 105121364
1-(2-fluorophenyl)-3-(2-methylpropoxy)propan-2-one
CID 43798706
1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115789993

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (CID 103473771) is 1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is O=C(COCC(F)(F)C(F)F)Cc1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The InChIKey is BJDNMFBSSVJTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF5O2/c13-10-7(2-1-3-9(10)14)4-8(19)5-20-6-12(17,18)11(15)16/h1-3,11H,4-6H2.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one has a molecular weight of 361.10 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is sourced from PubChem (CID 103473771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).