4-(3,4-difluoro-2-methylphenyl)but-3-enal

C11H10F2O — CID 170481694

IUPAC4-(3,4-difluoro-2-methylphenyl)but-3-enal
SMILESCc1c(C=CCC=O)ccc(F)c1F
InChIInChI=1S/C11H10F2O/c1-8-9(4-2-3-7-14)5-6-10(12)11(8)13/h2,4-7H,3H2,1H3
InChIKeyWGTLIAHMTCRXAJ-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.88
Rot. Bonds3

About 4-(3,4-difluoro-2-methylphenyl)but-3-enal

4-(3,4-difluoro-2-methylphenyl)but-3-enal (PubChem CID 170481694) has the molecular formula C11H10F2O and a molecular weight of 196.20 g/mol. Its IUPAC name is 4-(3,4-difluoro-2-methylphenyl)but-3-enal.

Molecular Properties

Compound Name4-(3,4-difluoro-2-methylphenyl)but-3-enal
PubChem CID170481694
Molecular FormulaC11H10F2O
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name4-(3,4-difluoro-2-methylphenyl)but-3-enal
SMILESCc1c(C=CCC=O)ccc(F)c1F
InChIInChI=1S/C11H10F2O/c1-8-9(4-2-3-7-14)5-6-10(12)11(8)13/h2,4-7H,3H2,1H3
InChIKeyWGTLIAHMTCRXAJ-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene
CID 170497285
4-(3-hydroxy-2-methylphenyl)but-3-enal
CID 170481478
tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate
CID 170490285
(E)-4-(2,4,5-trifluorophenyl)but-3-enal
CID 118296236
4-(6-amino-2,3-difluorophenyl)but-3-enal
CID 170481910
(E)-4-(2,4-dichlorophenyl)but-3-enal
CID 87333771
6-fluoro-3-methyl-2-(4-oxobut-1-enyl)benzaldehyde
CID 170482144
(Z)-4-(2-methylphenyl)but-3-enal
CID 117268062
2-fluoro-6-(4-oxobut-1-enyl)benzaldehyde
CID 170481762
4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal
CID 170481796
4-(2,3,4,5,6-pentafluorophenyl)but-3-enal
CID 90924056
4-(4-amino-2,5-difluorophenyl)but-3-enal
CID 170481917

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-2-methylphenyl)but-3-enal?
The IUPAC name of 4-(3,4-difluoro-2-methylphenyl)but-3-enal (CID 170481694) is 4-(3,4-difluoro-2-methylphenyl)but-3-enal.
What is the SMILES notation for 4-(3,4-difluoro-2-methylphenyl)but-3-enal?
The canonical SMILES for 4-(3,4-difluoro-2-methylphenyl)but-3-enal is Cc1c(C=CCC=O)ccc(F)c1F.
What is the InChIKey of 4-(3,4-difluoro-2-methylphenyl)but-3-enal?
The InChIKey is WGTLIAHMTCRXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O/c1-8-9(4-2-3-7-14)5-6-10(12)11(8)13/h2,4-7H,3H2,1H3.
What are the key properties of 4-(3,4-difluoro-2-methylphenyl)but-3-enal?
4-(3,4-difluoro-2-methylphenyl)but-3-enal has a molecular weight of 196.20 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-2-methylphenyl)but-3-enal is sourced from PubChem (CID 170481694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).