1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone

C12H13F3O2 — CID 118619612

IUPAC1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(OC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-7(2)17-11-5-4-9(8(3)16)6-10(11)12(13,14)15/h4-7H,1-3H3
InChIKeyYNZSGAXJJWDQJL-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.70
Rot. Bonds3

About 1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone

1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 118619612) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone
PubChem CID118619612
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(OC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-7(2)17-11-5-4-9(8(3)16)6-10(11)12(13,14)15/h4-7H,1-3H3
InChIKeyYNZSGAXJJWDQJL-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 63320807
1-(3-iodo-4-propan-2-yloxyphenyl)ethanone
CID 153246357
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
CID 146008941
cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 155955537
2-[4-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 177379479
1-[4-[(4-methoxyphenyl)methoxy]-3-(trifluoromethyl)phenyl]ethanone
CID 59384444
1-[4-[(2,3-difluoro-4-propan-2-yloxyphenyl)-difluoromethoxy]phenyl]ethanone
CID 54146712
N-(5-acetyl-2-propan-2-yloxyphenyl)-2-methylpropanamide
CID 82156387
2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
CID 115467994
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
CID 82295021

Frequently Asked Questions

What is the IUPAC name of 1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone (CID 118619612) is 1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1ccc(OC(C)C)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is YNZSGAXJJWDQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-7(2)17-11-5-4-9(8(3)16)6-10(11)12(13,14)15/h4-7H,1-3H3.
What are the key properties of 1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone?
1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 246.23 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 118619612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).