(E)-3-(2,3,5-trifluorophenyl)prop-2-enal

C9H5F3O — CID 87564902

IUPAC(E)-3-(2,3,5-trifluorophenyl)prop-2-enal
SMILESO=C/C=C/c1cc(F)cc(F)c1F
InChIInChI=1S/C9H5F3O/c10-7-4-6(2-1-3-13)9(12)8(11)5-7/h1-5H/b2-1+
InChIKeyGSAWFMPUPNCSFS-OWOJBTEDSA-N
MW186.13 g/mol
LogP2.32
Rot. Bonds2

About (E)-3-(2,3,5-trifluorophenyl)prop-2-enal

(E)-3-(2,3,5-trifluorophenyl)prop-2-enal (PubChem CID 87564902) has the molecular formula C9H5F3O and a molecular weight of 186.13 g/mol. Its IUPAC name is (E)-3-(2,3,5-trifluorophenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(2,3,5-trifluorophenyl)prop-2-enal
PubChem CID87564902
Molecular FormulaC9H5F3O
Molecular Weight186.13 g/mol
Exact Mass186.03
IUPAC Name(E)-3-(2,3,5-trifluorophenyl)prop-2-enal
SMILESO=C/C=C/c1cc(F)cc(F)c1F
InChIInChI=1S/C9H5F3O/c10-7-4-6(2-1-3-13)9(12)8(11)5-7/h1-5H/b2-1+
InChIKeyGSAWFMPUPNCSFS-OWOJBTEDSA-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_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-difluorophenyl)prop-2-enal
CID 2763109
1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene
CID 89106742
1,2,5-trifluoro-3-(2-nitroethenyl)benzene
CID 123746905
3-(2,3,4-trifluorophenyl)prop-2-enal
CID 73413418
3-(2-amino-4,5-difluorophenyl)prop-2-enal
CID 169459121
3-(5-fluoro-2-methoxyphenyl)prop-2-enal
CID 131847071
3-(4-fluoro-2-hydroxyphenyl)prop-2-enal
CID 169458747
3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal
CID 169460000
3-(2-ethoxy-5-fluorophenyl)prop-2-enal
CID 169459314
2-bromo-3,5-difluorobenzaldehyde
CID 58572675
3-(2,3,6-trifluorophenyl)prop-2-enal
CID 169458927
3,5-difluoro-2-iodobenzaldehyde
CID 130769283

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3,5-trifluorophenyl)prop-2-enal?
The IUPAC name of (E)-3-(2,3,5-trifluorophenyl)prop-2-enal (CID 87564902) is (E)-3-(2,3,5-trifluorophenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(2,3,5-trifluorophenyl)prop-2-enal?
The canonical SMILES for (E)-3-(2,3,5-trifluorophenyl)prop-2-enal is O=C/C=C/c1cc(F)cc(F)c1F.
What is the InChIKey of (E)-3-(2,3,5-trifluorophenyl)prop-2-enal?
The InChIKey is GSAWFMPUPNCSFS-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H5F3O/c10-7-4-6(2-1-3-13)9(12)8(11)5-7/h1-5H/b2-1+.
What are the key properties of (E)-3-(2,3,5-trifluorophenyl)prop-2-enal?
(E)-3-(2,3,5-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 (E)-3-(2,3,5-trifluorophenyl)prop-2-enal is sourced from PubChem (CID 87564902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).