bicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one

C10H9F3O — CID 174759083

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one
SMILESCCC(=O)C(F)(F)F.c1cc2ccc1-2
InChIInChI=1S/C6H4.C4H5F3O/c1-2-6-4-3-5(1)6;1-2-3(8)4(5,6)7/h1-4H;2H2,1H3
InChIKeyFETJQUJUEFWDPC-UHFFFAOYSA-N
MW202.17 g/mol
LogP3.19
Rot. Bonds1

About bicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one

bicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one (PubChem CID 174759083) has the molecular formula C10H9F3O and a molecular weight of 202.17 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one
PubChem CID174759083
Molecular FormulaC10H9F3O
Molecular Weight202.17 g/mol
Exact Mass202.06
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one
SMILESCCC(=O)C(F)(F)F.c1cc2ccc1-2
InChIInChI=1S/C6H4.C4H5F3O/c1-2-6-4-3-5(1)6;1-2-3(8)4(5,6)7/h1-4H;2H2,1H3
InChIKeyFETJQUJUEFWDPC-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one (CID 174759083) is bicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one is CCC(=O)C(F)(F)F.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one?
The InChIKey is FETJQUJUEFWDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C4H5F3O/c1-2-6-4-3-5(1)6;1-2-3(8)4(5,6)7/h1-4H;2H2,1H3.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one?
bicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one has a molecular weight of 202.17 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 174759083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).