1-bromo-1,1,3,3,3-pentafluoropropan-2-one

C3BrF5O — CID 2736352

IUPAC1-bromo-1,1,3,3,3-pentafluoropropan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)Br
InChIInChI=1S/C3BrF5O/c4-2(5,6)1(10)3(7,8)9
InChIKeyIYDJQZOFWOSTFO-UHFFFAOYSA-N
MW226.93 g/mol
LogP2.11
Rot. Bonds1

About 1-bromo-1,1,3,3,3-pentafluoropropan-2-one

1-bromo-1,1,3,3,3-pentafluoropropan-2-one (PubChem CID 2736352) has the molecular formula C3BrF5O and a molecular weight of 226.93 g/mol. Its IUPAC name is 1-bromo-1,1,3,3,3-pentafluoropropan-2-one.

Molecular Properties

Compound Name1-bromo-1,1,3,3,3-pentafluoropropan-2-one
PubChem CID2736352
Molecular FormulaC3BrF5O
Molecular Weight226.93 g/mol
Exact Mass225.91
IUPAC Name1-bromo-1,1,3,3,3-pentafluoropropan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)Br
InChIInChI=1S/C3BrF5O/c4-2(5,6)1(10)3(7,8)9
InChIKeyIYDJQZOFWOSTFO-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.93
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1,3,3,3-pentafluoropropan-2-one?
The IUPAC name of 1-bromo-1,1,3,3,3-pentafluoropropan-2-one (CID 2736352) is 1-bromo-1,1,3,3,3-pentafluoropropan-2-one.
What is the SMILES notation for 1-bromo-1,1,3,3,3-pentafluoropropan-2-one?
The canonical SMILES for 1-bromo-1,1,3,3,3-pentafluoropropan-2-one is O=C(C(F)(F)F)C(F)(F)Br.
What is the InChIKey of 1-bromo-1,1,3,3,3-pentafluoropropan-2-one?
The InChIKey is IYDJQZOFWOSTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3BrF5O/c4-2(5,6)1(10)3(7,8)9.
What are the key properties of 1-bromo-1,1,3,3,3-pentafluoropropan-2-one?
1-bromo-1,1,3,3,3-pentafluoropropan-2-one has a molecular weight of 226.93 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1,3,3,3-pentafluoropropan-2-one is sourced from PubChem (CID 2736352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).