2-fluoro-4,4-dimethylpentanal

C7H13FO — CID 105427674

IUPAC2-fluoro-4,4-dimethylpentanal
SMILESCC(C)(C)CC(F)C=O
InChIInChI=1S/C7H13FO/c1-7(2,3)4-6(8)5-9/h5-6H,4H2,1-3H3
InChIKeyISRMGHYAUYHNKS-UHFFFAOYSA-N
MW132.18 g/mol
LogP1.96
Rot. Bonds2

About 2-fluoro-4,4-dimethylpentanal

2-fluoro-4,4-dimethylpentanal (PubChem CID 105427674) has the molecular formula C7H13FO and a molecular weight of 132.18 g/mol. Its IUPAC name is 2-fluoro-4,4-dimethylpentanal.

Molecular Properties

Compound Name2-fluoro-4,4-dimethylpentanal
PubChem CID105427674
Molecular FormulaC7H13FO
Molecular Weight132.18 g/mol
Exact Mass132.10
IUPAC Name2-fluoro-4,4-dimethylpentanal
SMILESCC(C)(C)CC(F)C=O
InChIInChI=1S/C7H13FO/c1-7(2,3)4-6(8)5-9/h5-6H,4H2,1-3H3
InChIKeyISRMGHYAUYHNKS-UHFFFAOYSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,4-dimethylpentanal?
The IUPAC name of 2-fluoro-4,4-dimethylpentanal (CID 105427674) is 2-fluoro-4,4-dimethylpentanal.
What is the SMILES notation for 2-fluoro-4,4-dimethylpentanal?
The canonical SMILES for 2-fluoro-4,4-dimethylpentanal is CC(C)(C)CC(F)C=O.
What is the InChIKey of 2-fluoro-4,4-dimethylpentanal?
The InChIKey is ISRMGHYAUYHNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO/c1-7(2,3)4-6(8)5-9/h5-6H,4H2,1-3H3.
What are the key properties of 2-fluoro-4,4-dimethylpentanal?
2-fluoro-4,4-dimethylpentanal has a molecular weight of 132.18 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,4-dimethylpentanal is sourced from PubChem (CID 105427674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).