4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylbenzaldehyde

C17H12F6O2 — CID 89189371

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

About 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylbenzaldehyde

4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylbenzaldehyde (PubChem CID 89189371) 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)phenyl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylbenzaldehyde
PubChem CID89189371
Molecular FormulaC17H12F6O2
Molecular Weight362.27 g/mol
Exact Mass362.07
IUPAC Name4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylbenzaldehyde
SMILESCc1cc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)ccc1C=O
InChIInChI=1S/C17H12F6O2/c1-10-8-12(2-3-13(10)9-24)11-4-6-14(7-5-11)15(25,16(18,19)20)17(21,22)23/h2-9,25H,1H3
InChIKeyGJIKJKPFPJJJBM-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)phenyl]-2-methylbenzaldehyde?
The IUPAC name of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylbenzaldehyde (CID 89189371) is 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylbenzaldehyde?
The canonical SMILES for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylbenzaldehyde is Cc1cc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)ccc1C=O.
What is the InChIKey of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylbenzaldehyde?
The InChIKey is GJIKJKPFPJJJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O2/c1-10-8-12(2-3-13(10)9-24)11-4-6-14(7-5-11)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)phenyl]-2-methylbenzaldehyde?
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylbenzaldehyde 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)phenyl]-2-methylbenzaldehyde is sourced from PubChem (CID 89189371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).