(E)-4-fluoro-2-methylbut-2-enal

C5H7FO — CID 89166676

IUPAC(E)-4-fluoro-2-methylbut-2-enal
SMILESC/C(C=O)=C\CF
InChIInChI=1S/C5H7FO/c1-5(4-7)2-3-6/h2,4H,3H2,1H3/b5-2+
InChIKeyBNOYDNGIAZXWLV-GORDUTHDSA-N
MW102.11 g/mol
LogP1.10
Rot. Bonds2

About (E)-4-fluoro-2-methylbut-2-enal

(E)-4-fluoro-2-methylbut-2-enal (PubChem CID 89166676) has the molecular formula C5H7FO and a molecular weight of 102.11 g/mol. Its IUPAC name is (E)-4-fluoro-2-methylbut-2-enal.

Molecular Properties

Compound Name(E)-4-fluoro-2-methylbut-2-enal
PubChem CID89166676
Molecular FormulaC5H7FO
Molecular Weight102.11 g/mol
Exact Mass102.05
IUPAC Name(E)-4-fluoro-2-methylbut-2-enal
SMILESC/C(C=O)=C\CF
InChIInChI=1S/C5H7FO/c1-5(4-7)2-3-6/h2,4H,3H2,1H3/b5-2+
InChIKeyBNOYDNGIAZXWLV-GORDUTHDSA-N
XLogP1.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.11
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

trans-2-Methyl-2-butenal
CID 5321950
2-Methyl-2-butenal
CID 10336
Npc269442
CID 6028462
(2Z)-2-fluorobut-2-enal
CID 643145
(E)-2-methylbut-2-enoyl fluoride
CID 12099418
2-Methyl-2-butenedial
CID 53436345
2-Fluorobut-2-enal
CID 54228963
4,4,4-Trifluoro-3-methyl-but-2-enal
CID 85320673
2-Methyl-2-butenoyl fluoride
CID 85844074
2-Methylbut-2-ene-1,4-dial
CID 22791133
2-(Trifluoromethyl)but-2-enal
CID 533514
(E)-4,4,4-trifluoro-3-methylbut-2-enal
CID 10931490

Frequently Asked Questions

What is the IUPAC name of (E)-4-fluoro-2-methylbut-2-enal?
The IUPAC name of (E)-4-fluoro-2-methylbut-2-enal (CID 89166676) is (E)-4-fluoro-2-methylbut-2-enal.
What is the SMILES notation for (E)-4-fluoro-2-methylbut-2-enal?
The canonical SMILES for (E)-4-fluoro-2-methylbut-2-enal is C/C(C=O)=C\CF.
What is the InChIKey of (E)-4-fluoro-2-methylbut-2-enal?
The InChIKey is BNOYDNGIAZXWLV-GORDUTHDSA-N. The full InChI is InChI=1S/C5H7FO/c1-5(4-7)2-3-6/h2,4H,3H2,1H3/b5-2+.
What are the key properties of (E)-4-fluoro-2-methylbut-2-enal?
(E)-4-fluoro-2-methylbut-2-enal has a molecular weight of 102.11 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-fluoro-2-methylbut-2-enal is sourced from PubChem (CID 89166676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).