3-fluoro-2-methylidenebutanal

C5H7FO — CID 144523897

IUPAC3-fluoro-2-methylidenebutanal
SMILESC=C(C=O)C(C)F
InChIInChI=1S/C5H7FO/c1-4(3-7)5(2)6/h3,5H,1H2,2H3
InChIKeyJLCVQLSQIHEDTP-UHFFFAOYSA-N
MW102.11 g/mol
LogP1.10
Rot. Bonds2

About 3-fluoro-2-methylidenebutanal

3-fluoro-2-methylidenebutanal (PubChem CID 144523897) has the molecular formula C5H7FO and a molecular weight of 102.11 g/mol. Its IUPAC name is 3-fluoro-2-methylidenebutanal.

Molecular Properties

Compound Name3-fluoro-2-methylidenebutanal
PubChem CID144523897
Molecular FormulaC5H7FO
Molecular Weight102.11 g/mol
Exact Mass102.05
IUPAC Name3-fluoro-2-methylidenebutanal
SMILESC=C(C=O)C(C)F
InChIInChI=1S/C5H7FO/c1-4(3-7)5(2)6/h3,5H,1H2,2H3
InChIKeyJLCVQLSQIHEDTP-UHFFFAOYSA-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

Ethylacrolein
CID 70203
3-Methyl-2-methylenebutyraldehyde
CID 78131
2,2-Difluoro-3-methylbut-3-enal
CID 13526673
4-Fluoro-2-methylidenebutanal
CID 18991586
(Z)-3-fluoro-2-methylprop-2-enal
CID 19870940
3-Fluoro-2-methylprop-2-enal
CID 54060725
2-Methylidenebutanoyl fluoride
CID 87587873
3-Fluoro-2-methylidenebut-3-enal
CID 123706617
2-(Fluoromethyl)prop-2-enal
CID 101574115
5-Fluoro-2-methylidenepentanal
CID 156714911
3-Methyl-2-oxobut-3-enal
CID 10953432
3-Methyl-2-methylidenebut-3-enal
CID 18769664

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methylidenebutanal?
The IUPAC name of 3-fluoro-2-methylidenebutanal (CID 144523897) is 3-fluoro-2-methylidenebutanal.
What is the SMILES notation for 3-fluoro-2-methylidenebutanal?
The canonical SMILES for 3-fluoro-2-methylidenebutanal is C=C(C=O)C(C)F.
What is the InChIKey of 3-fluoro-2-methylidenebutanal?
The InChIKey is JLCVQLSQIHEDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO/c1-4(3-7)5(2)6/h3,5H,1H2,2H3.
What are the key properties of 3-fluoro-2-methylidenebutanal?
3-fluoro-2-methylidenebutanal 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 3-fluoro-2-methylidenebutanal is sourced from PubChem (CID 144523897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).