1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one

C11H8F6O3 — CID 118807482

IUPAC1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1cc(OC(F)(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C11H8F6O3/c1-2-8(18)7-5-6(19-10(12,13)14)3-4-9(7)20-11(15,16)17/h3-5H,2H2,1H3
InChIKeyRMDLQFFGGZVDDD-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.08
Rot. Bonds4

About 1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one

1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 118807482) has the molecular formula C11H8F6O3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one
PubChem CID118807482
Molecular FormulaC11H8F6O3
Molecular Weight302.17 g/mol
Exact Mass302.04
IUPAC Name1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1cc(OC(F)(F)F)ccc1OC(F)(F)F
InChIInChI=1S/C11H8F6O3/c1-2-8(18)7-5-6(19-10(12,13)14)3-4-9(7)20-11(15,16)17/h3-5H,2H2,1H3
InChIKeyRMDLQFFGGZVDDD-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2,5-bis(trifluoromethoxy)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

Related Compounds

1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 70699568
1-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134620299
1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 118808993
3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134624533
2-ethoxy-5-(trifluoromethoxy)benzoate
CID 170682099
2-ethoxy-5-(trifluoromethoxy)benzamide
CID 170997994
1-[5-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
CID 134628763
(E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 87841560
1-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 118851290
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one
CID 83988078
2-chloro-1-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018232

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one (CID 118807482) is 1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one is CCC(=O)c1cc(OC(F)(F)F)ccc1OC(F)(F)F.
What is the InChIKey of 1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is RMDLQFFGGZVDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O3/c1-2-8(18)7-5-6(19-10(12,13)14)3-4-9(7)20-11(15,16)17/h3-5H,2H2,1H3.
What are the key properties of 1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one?
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 302.17 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 118807482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).