4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde

C9H15FO2 — CID 84766671

IUPAC4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde
SMILESCC(C)(F)C1(C=O)CCOCC1
InChIInChI=1S/C9H15FO2/c1-8(2,10)9(7-11)3-5-12-6-4-9/h7H,3-6H2,1-2H3
InChIKeyHCZKXMKQRHOMLC-UHFFFAOYSA-N
MW174.22 g/mol
LogP1.73
Rot. Bonds2

About 4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde

4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde (PubChem CID 84766671) has the molecular formula C9H15FO2 and a molecular weight of 174.22 g/mol. Its IUPAC name is 4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde
PubChem CID84766671
Molecular FormulaC9H15FO2
Molecular Weight174.22 g/mol
Exact Mass174.11
IUPAC Name4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde
SMILESCC(C)(F)C1(C=O)CCOCC1
InChIInChI=1S/C9H15FO2/c1-8(2,10)9(7-11)3-5-12-6-4-9/h7H,3-6H2,1-2H3
InChIKeyHCZKXMKQRHOMLC-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde?
The IUPAC name of 4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde (CID 84766671) is 4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde.
What is the SMILES notation for 4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde?
The canonical SMILES for 4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde is CC(C)(F)C1(C=O)CCOCC1.
What is the InChIKey of 4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde?
The InChIKey is HCZKXMKQRHOMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2/c1-8(2,10)9(7-11)3-5-12-6-4-9/h7H,3-6H2,1-2H3.
What are the key properties of 4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde?
4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde has a molecular weight of 174.22 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoropropan-2-yl)oxane-4-carbaldehyde is sourced from PubChem (CID 84766671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).