2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal

C11H9F3O2 — CID 79330887

IUPAC2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
SMILESCC(C=O)=Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H9F3O2/c1-8(7-15)6-9-2-4-10(5-3-9)16-11(12,13)14/h2-7H,1H3
InChIKeyPVLQLQWGNYTFRG-UHFFFAOYSA-N
MW230.18 g/mol
LogP3.19
Rot. Bonds3

About 2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal

2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal (PubChem CID 79330887) has the molecular formula C11H9F3O2 and a molecular weight of 230.18 g/mol. Its IUPAC name is 2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal.

Molecular Properties

Compound Name2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
PubChem CID79330887
Molecular FormulaC11H9F3O2
Molecular Weight230.18 g/mol
Exact Mass230.06
IUPAC Name2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
SMILESCC(C=O)=Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H9F3O2/c1-8(7-15)6-9-2-4-10(5-3-9)16-11(12,13)14/h2-7H,1H3
InChIKeyPVLQLQWGNYTFRG-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 124656957
1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene
CID 53396123
methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 165350656
(Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal
CID 22791862
2-[4-(trifluoromethoxy)phenyl]ethene-1,1-disulfonamide
CID 175108202
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
(Z)-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 122129912
(E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione
CID 90906545
hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane
CID 91281565
1-[(Z)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 153000469
N-methylethanamine;4-(trifluoromethoxy)benzaldehyde
CID 171100197

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal?
The IUPAC name of 2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal (CID 79330887) is 2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal.
What is the SMILES notation for 2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal?
The canonical SMILES for 2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal is CC(C=O)=Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal?
The InChIKey is PVLQLQWGNYTFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-8(7-15)6-9-2-4-10(5-3-9)16-11(12,13)14/h2-7H,1H3.
What are the key properties of 2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal?
2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal has a molecular weight of 230.18 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal is sourced from PubChem (CID 79330887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).