3-(2,3,4-trifluorophenyl)prop-2-enal

C9H5F3O — CID 73413418

IUPAC3-(2,3,4-trifluorophenyl)prop-2-enal
SMILESO=CC=Cc1ccc(F)c(F)c1F
InChIInChI=1S/C9H5F3O/c10-7-4-3-6(2-1-5-13)8(11)9(7)12/h1-5H
InChIKeyQITINNXPGLRJSG-UHFFFAOYSA-N
MW186.13 g/mol
LogP2.32
Rot. Bonds2

About 3-(2,3,4-trifluorophenyl)prop-2-enal

3-(2,3,4-trifluorophenyl)prop-2-enal (PubChem CID 73413418) has the molecular formula C9H5F3O and a molecular weight of 186.13 g/mol. Its IUPAC name is 3-(2,3,4-trifluorophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(2,3,4-trifluorophenyl)prop-2-enal
PubChem CID73413418
Molecular FormulaC9H5F3O
Molecular Weight186.13 g/mol
Exact Mass186.03
IUPAC Name3-(2,3,4-trifluorophenyl)prop-2-enal
SMILESO=CC=Cc1ccc(F)c(F)c1F
InChIInChI=1S/C9H5F3O/c10-7-4-3-6(2-1-5-13)8(11)9(7)12/h1-5H
InChIKeyQITINNXPGLRJSG-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Cinnamaldehyde
CID 637511
3-Phenylprop-2-Enal
CID 307
alpha-METHYLCINNAMALDEHYDE
CID 5372813
3-Phenyl-2-methylacrolein
CID 5354896
p-Methylcinnamaldehyde
CID 5371802
4-Fluorobenzaldehyde
CID 68023
cis-Cinnamaldehyde
CID 6428995
Butylcinnamaldehyde, alpha-
CID 5385520
o-Fluorobenzaldehyde
CID 67970
alpha-Bromocinnamaldehyde
CID 21585
2-Methylcinnamic aldehyde
CID 7557
Phenylpropynal
CID 75740

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4-trifluorophenyl)prop-2-enal?
The IUPAC name of 3-(2,3,4-trifluorophenyl)prop-2-enal (CID 73413418) is 3-(2,3,4-trifluorophenyl)prop-2-enal.
What is the SMILES notation for 3-(2,3,4-trifluorophenyl)prop-2-enal?
The canonical SMILES for 3-(2,3,4-trifluorophenyl)prop-2-enal is O=CC=Cc1ccc(F)c(F)c1F.
What is the InChIKey of 3-(2,3,4-trifluorophenyl)prop-2-enal?
The InChIKey is QITINNXPGLRJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O/c10-7-4-3-6(2-1-5-13)8(11)9(7)12/h1-5H.
What are the key properties of 3-(2,3,4-trifluorophenyl)prop-2-enal?
3-(2,3,4-trifluorophenyl)prop-2-enal has a molecular weight of 186.13 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4-trifluorophenyl)prop-2-enal is sourced from PubChem (CID 73413418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).