1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C12H11F5O2 — CID 103206752

IUPAC1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1cc(F)c(C(=O)CCOCC(F)(F)F)cc1F
InChIInChI=1S/C12H11F5O2/c1-7-4-10(14)8(5-9(7)13)11(18)2-3-19-6-12(15,16)17/h4-5H,2-3,6H2,1H3
InChIKeyMCNOOTHLHDYCRR-UHFFFAOYSA-N
MW282.21 g/mol
LogP3.42
Rot. Bonds5

About 1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103206752) has the molecular formula C12H11F5O2 and a molecular weight of 282.21 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103206752
Molecular FormulaC12H11F5O2
Molecular Weight282.21 g/mol
Exact Mass282.07
IUPAC Name1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1cc(F)c(C(=O)CCOCC(F)(F)F)cc1F
InChIInChI=1S/C12H11F5O2/c1-7-4-10(14)8(5-9(7)13)11(18)2-3-19-6-12(15,16)17/h4-5H,2-3,6H2,1H3
InChIKeyMCNOOTHLHDYCRR-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103206752) is 1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is Cc1cc(F)c(C(=O)CCOCC(F)(F)F)cc1F.
What is the InChIKey of 1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is MCNOOTHLHDYCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O2/c1-7-4-10(14)8(5-9(7)13)11(18)2-3-19-6-12(15,16)17/h4-5H,2-3,6H2,1H3.
What are the key properties of 1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 282.21 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103206752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).