1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one

C11H11F3O2 — CID 91055642

IUPAC1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one
SMILESCCC(=O)c1c(C)c(F)c(F)c(OC)c1F
InChIInChI=1S/C11H11F3O2/c1-4-6(15)7-5(2)8(12)10(14)11(16-3)9(7)13/h4H2,1-3H3
InChIKeyCNNZCCCKRBGCAM-UHFFFAOYSA-N
MW232.20 g/mol
LogP3.01
Rot. Bonds3

About 1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one

1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one (PubChem CID 91055642) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one
PubChem CID91055642
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one
SMILESCCC(=O)c1c(C)c(F)c(F)c(OC)c1F
InChIInChI=1S/C11H11F3O2/c1-4-6(15)7-5(2)8(12)10(14)11(16-3)9(7)13/h4H2,1-3H3
InChIKeyCNNZCCCKRBGCAM-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one?
The IUPAC name of 1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one (CID 91055642) is 1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one.
What is the SMILES notation for 1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one?
The canonical SMILES for 1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one is CCC(=O)c1c(C)c(F)c(F)c(OC)c1F.
What is the InChIKey of 1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one?
The InChIKey is CNNZCCCKRBGCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-4-6(15)7-5(2)8(12)10(14)11(16-3)9(7)13/h4H2,1-3H3.
What are the key properties of 1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one?
1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one has a molecular weight of 232.20 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trifluoro-3-methoxy-6-methylphenyl)propan-1-one is sourced from PubChem (CID 91055642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).