5-[2-(trifluoromethyl)phenoxy]pentan-2-one

C12H13F3O2 — CID 43793519

IUPAC5-[2-(trifluoromethyl)phenoxy]pentan-2-one
SMILESCC(=O)CCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-9(16)5-4-8-17-11-7-3-2-6-10(11)12(13,14)15/h2-3,6-7H,4-5,8H2,1H3
InChIKeyYTMARKRPCUBRHD-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.45
Rot. Bonds5

About 5-[2-(trifluoromethyl)phenoxy]pentan-2-one

5-[2-(trifluoromethyl)phenoxy]pentan-2-one (PubChem CID 43793519) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 5-[2-(trifluoromethyl)phenoxy]pentan-2-one.

Molecular Properties

Compound Name5-[2-(trifluoromethyl)phenoxy]pentan-2-one
PubChem CID43793519
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name5-[2-(trifluoromethyl)phenoxy]pentan-2-one
SMILESCC(=O)CCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-9(16)5-4-8-17-11-7-3-2-6-10(11)12(13,14)15/h2-3,6-7H,4-5,8H2,1H3
InChIKeyYTMARKRPCUBRHD-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.45
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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Related Compounds

5-(2-tert-butylphenoxy)pentan-2-one
CID 43793545
6-[2-(trifluoromethoxy)phenoxy]hexan-2-one
CID 113497423
1-(2-methoxyethoxy)-2-(trifluoromethyl)benzene
CID 25185445
ethyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 43365238
4-[2-(trifluoromethyl)phenoxy]butanimidamide
CID 24702923
1-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 62041643
hydrazinyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 66337646
4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
CID 115468246
4-[2-(trifluoromethyl)phenyl]butan-2-one
CID 11746021
4-(2-fluorophenoxy)butan-2-one
CID 28948853
N-methyl-5-[2-(trifluoromethyl)phenoxy]pentan-1-amine
CID 62451818
1-methoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-one
CID 107507935

Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethyl)phenoxy]pentan-2-one?
The IUPAC name of 5-[2-(trifluoromethyl)phenoxy]pentan-2-one (CID 43793519) is 5-[2-(trifluoromethyl)phenoxy]pentan-2-one.
What is the SMILES notation for 5-[2-(trifluoromethyl)phenoxy]pentan-2-one?
The canonical SMILES for 5-[2-(trifluoromethyl)phenoxy]pentan-2-one is CC(=O)CCCOc1ccccc1C(F)(F)F.
What is the InChIKey of 5-[2-(trifluoromethyl)phenoxy]pentan-2-one?
The InChIKey is YTMARKRPCUBRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-9(16)5-4-8-17-11-7-3-2-6-10(11)12(13,14)15/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of 5-[2-(trifluoromethyl)phenoxy]pentan-2-one?
5-[2-(trifluoromethyl)phenoxy]pentan-2-one has a molecular weight of 246.23 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethyl)phenoxy]pentan-2-one is sourced from PubChem (CID 43793519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).