(E)-4-(2,4,5-trifluorophenyl)but-3-enal

C10H7F3O — CID 118296236

IUPAC(E)-4-(2,4,5-trifluorophenyl)but-3-enal
SMILESO=CC/C=C/c1cc(F)c(F)cc1F
InChIInChI=1S/C10H7F3O/c11-8-6-10(13)9(12)5-7(8)3-1-2-4-14/h1,3-6H,2H2/b3-1+
InChIKeyDFBUINWPWTVINE-HNQUOIGGSA-N
MW200.16 g/mol
LogP2.71
Rot. Bonds3

About (E)-4-(2,4,5-trifluorophenyl)but-3-enal

(E)-4-(2,4,5-trifluorophenyl)but-3-enal (PubChem CID 118296236) has the molecular formula C10H7F3O and a molecular weight of 200.16 g/mol. Its IUPAC name is (E)-4-(2,4,5-trifluorophenyl)but-3-enal.

Molecular Properties

Compound Name(E)-4-(2,4,5-trifluorophenyl)but-3-enal
PubChem CID118296236
Molecular FormulaC10H7F3O
Molecular Weight200.16 g/mol
Exact Mass200.04
IUPAC Name(E)-4-(2,4,5-trifluorophenyl)but-3-enal
SMILESO=CC/C=C/c1cc(F)c(F)cc1F
InChIInChI=1S/C10H7F3O/c11-8-6-10(13)9(12)5-7(8)3-1-2-4-14/h1,3-6H,2H2/b3-1+
InChIKeyDFBUINWPWTVINE-HNQUOIGGSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 52.71
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'}

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Related Compounds

4-(4-amino-2,5-difluorophenyl)but-3-enal
CID 170481917
4-(2,4,5-trifluorophenyl)but-3-en-1-amine
CID 170486760
4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal
CID 170481796
4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
CID 170478114
4-(3-bromoprop-1-enyl)-2,5-difluorobenzaldehyde
CID 169475773
4-(2,4,5-trifluorophenyl)but-3-enenitrile
CID 170799476
4-(3,4-difluoro-2-methylphenyl)but-3-enal
CID 170481694
2-fluoro-6-(4-oxobut-1-enyl)benzaldehyde
CID 170481762
5-(2,4,5-trifluorophenyl)pent-4-en-2-ol
CID 67120113
4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde
CID 170497757
(E)-4-(2,4-dichlorophenyl)but-3-enal
CID 87333771
4-(2,3,4,5,6-pentafluorophenyl)but-3-enal
CID 90924056

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,4,5-trifluorophenyl)but-3-enal?
The IUPAC name of (E)-4-(2,4,5-trifluorophenyl)but-3-enal (CID 118296236) is (E)-4-(2,4,5-trifluorophenyl)but-3-enal.
What is the SMILES notation for (E)-4-(2,4,5-trifluorophenyl)but-3-enal?
The canonical SMILES for (E)-4-(2,4,5-trifluorophenyl)but-3-enal is O=CC/C=C/c1cc(F)c(F)cc1F.
What is the InChIKey of (E)-4-(2,4,5-trifluorophenyl)but-3-enal?
The InChIKey is DFBUINWPWTVINE-HNQUOIGGSA-N. The full InChI is InChI=1S/C10H7F3O/c11-8-6-10(13)9(12)5-7(8)3-1-2-4-14/h1,3-6H,2H2/b3-1+.
What are the key properties of (E)-4-(2,4,5-trifluorophenyl)but-3-enal?
(E)-4-(2,4,5-trifluorophenyl)but-3-enal has a molecular weight of 200.16 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,4,5-trifluorophenyl)but-3-enal is sourced from PubChem (CID 118296236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).