3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal

C12H9F5O — CID 79334387

IUPAC3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal
SMILESCC(C)C(C=O)=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O/c1-5(2)6(4-18)3-7-8(13)10(15)12(17)11(16)9(7)14/h3-5H,1-2H3
InChIKeyXKHIHFPDCFTDPO-UHFFFAOYSA-N
MW264.19 g/mol
LogP3.62
Rot. Bonds3

About 3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal

3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal (PubChem CID 79334387) has the molecular formula C12H9F5O and a molecular weight of 264.19 g/mol. Its IUPAC name is 3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal.

Molecular Properties

Compound Name3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal
PubChem CID79334387
Molecular FormulaC12H9F5O
Molecular Weight264.19 g/mol
Exact Mass264.06
IUPAC Name3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal
SMILESCC(C)C(C=O)=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O/c1-5(2)6(4-18)3-7-8(13)10(15)12(17)11(16)9(7)14/h3-5H,1-2H3
InChIKeyXKHIHFPDCFTDPO-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 53.62
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal?
The IUPAC name of 3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal (CID 79334387) is 3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal.
What is the SMILES notation for 3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal?
The canonical SMILES for 3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal is CC(C)C(C=O)=Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal?
The InChIKey is XKHIHFPDCFTDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5O/c1-5(2)6(4-18)3-7-8(13)10(15)12(17)11(16)9(7)14/h3-5H,1-2H3.
What are the key properties of 3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal?
3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal has a molecular weight of 264.19 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]butanal is sourced from PubChem (CID 79334387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).