4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde

C12H7F9O — CID 139245810

IUPAC4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde
SMILESO=Cc1ccc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H7F9O/c13-10(14,15)9(11(16,17)18,12(19,20)21)5-7-1-3-8(6-22)4-2-7/h1-4,6H,5H2
InChIKeyQCXNYDAZHDWPRS-UHFFFAOYSA-N
MW338.17 g/mol
LogP4.71
Rot. Bonds3

About 4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde

4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde (PubChem CID 139245810) has the molecular formula C12H7F9O and a molecular weight of 338.17 g/mol. Its IUPAC name is 4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde.

Molecular Properties

Compound Name4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde
PubChem CID139245810
Molecular FormulaC12H7F9O
Molecular Weight338.17 g/mol
Exact Mass338.04
IUPAC Name4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde
SMILESO=Cc1ccc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H7F9O/c13-10(14,15)9(11(16,17)18,12(19,20)21)5-7-1-3-8(6-22)4-2-7/h1-4,6H,5H2
InChIKeyQCXNYDAZHDWPRS-UHFFFAOYSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 54.71
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-(2-hydroxy-2-methylpropyl)benzaldehyde
CID 105437566
4-[6-(4-formylphenyl)hexyl]benzaldehyde
CID 174975156
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710
4-(3-oxopropyl)benzaldehyde
CID 12927813
bis[(4-formylphenyl)methyl]azanium hexafluorophosphate
CID 24900122
4-[amino(difluoro)methyl]benzaldehyde
CID 90101220
benzene;terephthalaldehyde
CID 163498156
4-aminobenzaldehyde
CID 174906134
ethane;4-pentylbenzaldehyde
CID 143882863
4-(1,1,1,2,3,3-hexafluoropropan-2-yl)benzaldehyde
CID 175229696
4-(2,2,2-trifluoroethylsulfanyl)benzaldehyde
CID 84685382
4-[(E)-2-[4-(chloromethyl)phenyl]ethenyl]benzaldehyde
CID 142223936

Frequently Asked Questions

What is the IUPAC name of 4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde?
The IUPAC name of 4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde (CID 139245810) is 4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde.
What is the SMILES notation for 4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde?
The canonical SMILES for 4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde is O=Cc1ccc(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde?
The InChIKey is QCXNYDAZHDWPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F9O/c13-10(14,15)9(11(16,17)18,12(19,20)21)5-7-1-3-8(6-22)4-2-7/h1-4,6H,5H2.
What are the key properties of 4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde?
4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde has a molecular weight of 338.17 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde is sourced from PubChem (CID 139245810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).