4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde

C17H12F6O2 — CID 89215532

IUPAC4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde
SMILESCc1cc(-c2ccc(C=O)cc2)ccc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H12F6O2/c1-10-8-13(12-4-2-11(9-24)3-5-12)6-7-14(10)15(25,16(18,19)20)17(21,22)23/h2-9,25H,1H3
InChIKeyVVWMXOPAKFBFDL-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.79
Rot. Bonds3

About 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde

4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde (PubChem CID 89215532) has the molecular formula C17H12F6O2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde.

Molecular Properties

Compound Name4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde
PubChem CID89215532
Molecular FormulaC17H12F6O2
Molecular Weight362.27 g/mol
Exact Mass362.07
IUPAC Name4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde
SMILESCc1cc(-c2ccc(C=O)cc2)ccc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H12F6O2/c1-10-8-13(12-4-2-11(9-24)3-5-12)6-7-14(10)15(25,16(18,19)20)17(21,22)23/h2-9,25H,1H3
InChIKeyVVWMXOPAKFBFDL-UHFFFAOYSA-N
XLogP4.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde?
The IUPAC name of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde (CID 89215532) is 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde.
What is the SMILES notation for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde?
The canonical SMILES for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde is Cc1cc(-c2ccc(C=O)cc2)ccc1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde?
The InChIKey is VVWMXOPAKFBFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O2/c1-10-8-13(12-4-2-11(9-24)3-5-12)6-7-14(10)15(25,16(18,19)20)17(21,22)23/h2-9,25H,1H3.
What are the key properties of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde?
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde has a molecular weight of 362.27 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]benzaldehyde is sourced from PubChem (CID 89215532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).