bromo(trifluoro)methane;propan-2-one

C4H6BrF3O — CID 174337129

IUPACbromo(trifluoro)methane;propan-2-one
SMILESCC(C)=O.FC(F)(F)Br
InChIInChI=1S/C3H6O.CBrF3/c1-3(2)4;2-1(3,4)5/h1-2H3;
InChIKeyNFOSQTYXPIVHLE-UHFFFAOYSA-N
MW206.99 g/mol
LogP2.50
Rot. Bonds

About bromo(trifluoro)methane;propan-2-one

bromo(trifluoro)methane;propan-2-one (PubChem CID 174337129) has the molecular formula C4H6BrF3O and a molecular weight of 206.99 g/mol. Its IUPAC name is bromo(trifluoro)methane;propan-2-one.

Molecular Properties

Compound Namebromo(trifluoro)methane;propan-2-one
PubChem CID174337129
Molecular FormulaC4H6BrF3O
Molecular Weight206.99 g/mol
Exact Mass205.96
IUPAC Namebromo(trifluoro)methane;propan-2-one
SMILESCC(C)=O.FC(F)(F)Br
InChIInChI=1S/C3H6O.CBrF3/c1-3(2)4;2-1(3,4)5/h1-2H3;
InChIKeyNFOSQTYXPIVHLE-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.99
LogP ≤ 52.50
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 bromo(trifluoro)methane;propan-2-one?
The IUPAC name of bromo(trifluoro)methane;propan-2-one (CID 174337129) is bromo(trifluoro)methane;propan-2-one.
What is the SMILES notation for bromo(trifluoro)methane;propan-2-one?
The canonical SMILES for bromo(trifluoro)methane;propan-2-one is CC(C)=O.FC(F)(F)Br.
What is the InChIKey of bromo(trifluoro)methane;propan-2-one?
The InChIKey is NFOSQTYXPIVHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.CBrF3/c1-3(2)4;2-1(3,4)5/h1-2H3;.
What are the key properties of bromo(trifluoro)methane;propan-2-one?
bromo(trifluoro)methane;propan-2-one has a molecular weight of 206.99 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromo(trifluoro)methane;propan-2-one is sourced from PubChem (CID 174337129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).