1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate

C12H13F3O3 — CID 67250236

IUPAC1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
SMILESCC(=O)OC(C)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-8(18-9(2)16)7-17-11-5-3-10(4-6-11)12(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyYHUJJLFNYOUCIW-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.04
Rot. Bonds4

About 1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate

1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate (PubChem CID 67250236) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
PubChem CID67250236
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
SMILESCC(=O)OC(C)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-8(18-9(2)16)7-17-11-5-3-10(4-6-11)12(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyYHUJJLFNYOUCIW-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
1-(4-phenylmethoxyphenoxy)propan-2-yl acetate
CID 54480267
methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate
CID 146593964
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]acetamide
CID 60583798
2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide
CID 43175370
2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 70629579
3,6-dimethyl-1-[4-(trifluoromethyl)phenoxy]hepta-3,4-diene-2-thiol
CID 11645371
[(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate
CID 46854298
4,4-dimethyl-1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241739
1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241736
4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117237049
2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid
CID 22761075

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate?
The IUPAC name of 1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate (CID 67250236) is 1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate?
The canonical SMILES for 1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate is CC(=O)OC(C)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate?
The InChIKey is YHUJJLFNYOUCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-8(18-9(2)16)7-17-11-5-3-10(4-6-11)12(13,14)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate?
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate has a molecular weight of 262.23 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate is sourced from PubChem (CID 67250236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).