4-fluoro-2,2-dimethylbutanal

C6H11FO — CID 130704248

IUPAC4-fluoro-2,2-dimethylbutanal
SMILESCC(C)(C=O)CCF
InChIInChI=1S/C6H11FO/c1-6(2,5-8)3-4-7/h5H,3-4H2,1-2H3
InChIKeyKQVDEIAXXPGZJW-UHFFFAOYSA-N
MW118.15 g/mol
LogP1.57
Rot. Bonds3

About 4-fluoro-2,2-dimethylbutanal

4-fluoro-2,2-dimethylbutanal (PubChem CID 130704248) has the molecular formula C6H11FO and a molecular weight of 118.15 g/mol. Its IUPAC name is 4-fluoro-2,2-dimethylbutanal.

Molecular Properties

Compound Name4-fluoro-2,2-dimethylbutanal
PubChem CID130704248
Molecular FormulaC6H11FO
Molecular Weight118.15 g/mol
Exact Mass118.08
IUPAC Name4-fluoro-2,2-dimethylbutanal
SMILESCC(C)(C=O)CCF
InChIInChI=1S/C6H11FO/c1-6(2,5-8)3-4-7/h5H,3-4H2,1-2H3
InChIKeyKQVDEIAXXPGZJW-UHFFFAOYSA-N
XLogP1.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.15
LogP ≤ 51.57
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

4-amino-2,2-dimethylbutanal
CID 54099515
2,2-dimethylpentanedial
CID 15009267
4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanal
CID 155257512
2,2,5,7-tetramethyloctanal
CID 90450835
2,2-dimethyl-5-trimethoxysilylpentanal
CID 86093954
2,2-dimethyl-5-oxoheptanal
CID 10419414
2,2-dimethyloctanedial
CID 101002549
3-amino-2,2-dimethylpropanal;carbon dioxide
CID 161067598
4-azido-2,2-dimethylbutanal
CID 151597619
6,10-dihydroxy-2,2,14,14-tetramethylpentadecanedial
CID 59659598
2,2-dimethylhept-6-ynal
CID 122240233
6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptanal
CID 88955208

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,2-dimethylbutanal?
The IUPAC name of 4-fluoro-2,2-dimethylbutanal (CID 130704248) is 4-fluoro-2,2-dimethylbutanal.
What is the SMILES notation for 4-fluoro-2,2-dimethylbutanal?
The canonical SMILES for 4-fluoro-2,2-dimethylbutanal is CC(C)(C=O)CCF.
What is the InChIKey of 4-fluoro-2,2-dimethylbutanal?
The InChIKey is KQVDEIAXXPGZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FO/c1-6(2,5-8)3-4-7/h5H,3-4H2,1-2H3.
What are the key properties of 4-fluoro-2,2-dimethylbutanal?
4-fluoro-2,2-dimethylbutanal has a molecular weight of 118.15 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,2-dimethylbutanal is sourced from PubChem (CID 130704248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).