(E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal

C11H9F3O2 — CID 122211195

IUPAC(E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal
SMILESCOc1cccc(/C(C=O)=C\C(F)(F)F)c1
InChIInChI=1S/C11H9F3O2/c1-16-10-4-2-3-8(5-10)9(7-15)6-11(12,13)14/h2-7H,1H3/b9-6-
InChIKeyYZZWDXUZYGYXQB-TWGQIWQCSA-N
MW230.19 g/mol
LogP2.84
Rot. Bonds3

About (E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal

(E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal (PubChem CID 122211195) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal
PubChem CID122211195
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name(E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal
SMILESCOc1cccc(/C(C=O)=C\C(F)(F)F)c1
InChIInChI=1S/C11H9F3O2/c1-16-10-4-2-3-8(5-10)9(7-15)6-11(12,13)14/h2-7H,1H3/b9-6-
InChIKeyYZZWDXUZYGYXQB-TWGQIWQCSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.84
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

(E)-3-amino-2-(3-methoxyphenyl)prop-2-enal
CID 173430075
(E)-4,4,4-trifluoro-3-(3-methoxyphenyl)but-2-en-1-amine
CID 115038096
2,2-difluoro-2-(3-methoxyphenyl)acetaldehyde
CID 105441968
1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
CID 74687568
1-(3-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 116588593
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
1-fluoro-1-(3-methoxyphenyl)ethanol
CID 174577353
[1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate
CID 139647997
1-(3-methoxyphenyl)ethylideneazanium
CID 135086476
1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
[4-bromo-3-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methanone
CID 114962483

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal?
The IUPAC name of (E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal (CID 122211195) is (E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal.
What is the SMILES notation for (E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal?
The canonical SMILES for (E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal is COc1cccc(/C(C=O)=C\C(F)(F)F)c1.
What is the InChIKey of (E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal?
The InChIKey is YZZWDXUZYGYXQB-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-16-10-4-2-3-8(5-10)9(7-15)6-11(12,13)14/h2-7H,1H3/b9-6-.
What are the key properties of (E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal?
(E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal has a molecular weight of 230.19 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-2-(3-methoxyphenyl)but-2-enal is sourced from PubChem (CID 122211195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).