1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one

C11H9F3O2 — CID 130319279

IUPAC1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C11H9F3O2/c1-3-10(15)8-5-4-7(16-2)6-9(8)11(12,13)14/h3-6H,1H2,2H3
InChIKeyMSFHUPPHCYJPSI-UHFFFAOYSA-N
MW230.18 g/mol
LogP3.08
Rot. Bonds3

About 1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one

1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 130319279) has the molecular formula C11H9F3O2 and a molecular weight of 230.18 g/mol. Its IUPAC name is 1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID130319279
Molecular FormulaC11H9F3O2
Molecular Weight230.18 g/mol
Exact Mass230.06
IUPAC Name1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C11H9F3O2/c1-3-10(15)8-5-4-7(16-2)6-9(8)11(12,13)14/h3-6H,1H2,2H3
InChIKeyMSFHUPPHCYJPSI-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 53.08
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

1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one
CID 130136741
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 146089817
1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one
CID 105110975
(2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol
CID 125449632
4-(4-methoxyphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333222
2-ethenyl-4-methoxy-1-(trifluoromethyl)benzene
CID 167531102
2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde
CID 87516080
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
4-methoxy-2-(trifluoromethyl)aniline
CID 22601721
(E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 60940535
4-methoxy-2-(trifluoromethyl)benzenediazonium tetrafluoroborate
CID 22601717
N-(cyclohexylcarbamoyl)-4-methoxy-2-(trifluoromethyl)benzamide
CID 143825373

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 130319279) is 1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one is C=CC(=O)c1ccc(OC)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is MSFHUPPHCYJPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-3-10(15)8-5-4-7(16-2)6-9(8)11(12,13)14/h3-6H,1H2,2H3.
What are the key properties of 1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 230.18 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 130319279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).