1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one

C11H8F6O — CID 522825

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F6O/c1-2-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5H,2H2,1H3
InChIKeyVLRWCHKOSBUGMB-UHFFFAOYSA-N
MW270.17 g/mol
LogP4.32
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one

1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one (PubChem CID 522825) has the molecular formula C11H8F6O and a molecular weight of 270.17 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one
PubChem CID522825
Molecular FormulaC11H8F6O
Molecular Weight270.17 g/mol
Exact Mass270.05
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F6O/c1-2-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5H,2H2,1H3
InChIKeyVLRWCHKOSBUGMB-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one (CID 522825) is 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one is CCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is VLRWCHKOSBUGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O/c1-2-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5H,2H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one?
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 270.17 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 522825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).