3,3,4,4,4-pentafluoro-2,2-dimethylbutanal

C6H7F5O — CID 87372112

IUPAC3,3,4,4,4-pentafluoro-2,2-dimethylbutanal
SMILESCC(C)(C=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F5O/c1-4(2,3-12)5(7,8)6(9,10)11/h3H,1-2H3
InChIKeyDWUHPYNQEYEWKO-UHFFFAOYSA-N
MW190.11 g/mol
LogP2.41
Rot. Bonds2

About 3,3,4,4,4-pentafluoro-2,2-dimethylbutanal

3,3,4,4,4-pentafluoro-2,2-dimethylbutanal (PubChem CID 87372112) has the molecular formula C6H7F5O and a molecular weight of 190.11 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-2,2-dimethylbutanal.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-2,2-dimethylbutanal
PubChem CID87372112
Molecular FormulaC6H7F5O
Molecular Weight190.11 g/mol
Exact Mass190.04
IUPAC Name3,3,4,4,4-pentafluoro-2,2-dimethylbutanal
SMILESCC(C)(C=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F5O/c1-4(2,3-12)5(7,8)6(9,10)11/h3H,1-2H3
InChIKeyDWUHPYNQEYEWKO-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.11
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,2,3,3,4,4-hexamethylpentanal
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2,3-dimethyl-2-(trifluoromethyl)butanal
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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluoro-2,2-dimethylbutanal?
The IUPAC name of 3,3,4,4,4-pentafluoro-2,2-dimethylbutanal (CID 87372112) is 3,3,4,4,4-pentafluoro-2,2-dimethylbutanal.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-2,2-dimethylbutanal?
The canonical SMILES for 3,3,4,4,4-pentafluoro-2,2-dimethylbutanal is CC(C)(C=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluoro-2,2-dimethylbutanal?
The InChIKey is DWUHPYNQEYEWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F5O/c1-4(2,3-12)5(7,8)6(9,10)11/h3H,1-2H3.
What are the key properties of 3,3,4,4,4-pentafluoro-2,2-dimethylbutanal?
3,3,4,4,4-pentafluoro-2,2-dimethylbutanal has a molecular weight of 190.11 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-2,2-dimethylbutanal is sourced from PubChem (CID 87372112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).