1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one

C13H13F3O2 — CID 146009309

IUPAC1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)C=C(C)C
InChIInChI=1S/C13H13F3O2/c1-8(2)6-11(17)10-7-9(13(14,15)16)4-5-12(10)18-3/h4-7H,1-3H3
InChIKeyMODLDFTYJYMTFJ-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.86
Rot. Bonds3

About 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one

1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one (PubChem CID 146009309) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
PubChem CID146009309
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)C=C(C)C
InChIInChI=1S/C13H13F3O2/c1-8(2)6-11(17)10-7-9(13(14,15)16)4-5-12(10)18-3/h4-7H,1-3H3
InChIKeyMODLDFTYJYMTFJ-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one
CID 14222811
1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one
CID 162985346
2-amino-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 84706087
(E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid
CID 83949724
N,N-diethyl-2-methoxy-5-(trifluoromethyl)benzamide
CID 164894117
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 82262815
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009331
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
2-methoxy-N-(2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 167264759

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one (CID 146009309) is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one is COc1ccc(C(F)(F)F)cc1C(=O)C=C(C)C.
What is the InChIKey of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one?
The InChIKey is MODLDFTYJYMTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c1-8(2)6-11(17)10-7-9(13(14,15)16)4-5-12(10)18-3/h4-7H,1-3H3.
What are the key properties of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one?
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one has a molecular weight of 258.24 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 146009309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).