1-[2-(trifluoromethyl)phenoxy]pentan-2-one

C12H13F3O2 — CID 62041643

IUPAC1-[2-(trifluoromethyl)phenoxy]pentan-2-one
SMILESCCCC(=O)COc1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-2-5-9(16)8-17-11-7-4-3-6-10(11)12(13,14)15/h3-4,6-7H,2,5,8H2,1H3
InChIKeyZWWPZCNWDVJUTQ-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.45
Rot. Bonds5

About 1-[2-(trifluoromethyl)phenoxy]pentan-2-one

1-[2-(trifluoromethyl)phenoxy]pentan-2-one (PubChem CID 62041643) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenoxy]pentan-2-one.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenoxy]pentan-2-one
PubChem CID62041643
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name1-[2-(trifluoromethyl)phenoxy]pentan-2-one
SMILESCCCC(=O)COc1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-2-5-9(16)8-17-11-7-4-3-6-10(11)12(13,14)15/h3-4,6-7H,2,5,8H2,1H3
InChIKeyZWWPZCNWDVJUTQ-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

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Related Compounds

1-methoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-one
CID 107507935
1-(2-propoxyphenoxy)pentan-2-one
CID 62043591
5-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 43793519
1-[2-(trifluoromethyl)phenyl]hexan-3-one
CID 64505702
ethyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 43365238
1-(2,5-difluorophenoxy)pentan-2-one
CID 63269916
1-(2-prop-2-enylphenoxy)pentan-2-one
CID 62044058
N-methyl-N-(2-methylbutyl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 86934031
1-(2-methoxyethoxy)-2-(trifluoromethyl)benzene
CID 25185445
(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
CID 119193813
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 43291238
1-(4-tert-butyl-2-methylphenoxy)pentan-2-one
CID 62044482

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)phenoxy]pentan-2-one?
The IUPAC name of 1-[2-(trifluoromethyl)phenoxy]pentan-2-one (CID 62041643) is 1-[2-(trifluoromethyl)phenoxy]pentan-2-one.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenoxy]pentan-2-one?
The canonical SMILES for 1-[2-(trifluoromethyl)phenoxy]pentan-2-one is CCCC(=O)COc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethyl)phenoxy]pentan-2-one?
The InChIKey is ZWWPZCNWDVJUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-2-5-9(16)8-17-11-7-4-3-6-10(11)12(13,14)15/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of 1-[2-(trifluoromethyl)phenoxy]pentan-2-one?
1-[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 1-[2-(trifluoromethyl)phenoxy]pentan-2-one is sourced from PubChem (CID 62041643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).