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

C17H9F9O2 — CID 139490393

IUPAC4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C17H9F9O2/c18-15(19,20)13-7-9(8-27)1-6-12(13)10-2-4-11(5-3-10)14(28,16(21,22)23)17(24,25)26/h1-8,28H
InChIKeyIPJUQUVHNBCIRF-UHFFFAOYSA-N
MW416.24 g/mol
LogP5.50
Rot. Bonds3

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

4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde (PubChem CID 139490393) has the molecular formula C17H9F9O2 and a molecular weight of 416.24 g/mol. Its IUPAC name is 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde
PubChem CID139490393
Molecular FormulaC17H9F9O2
Molecular Weight416.24 g/mol
Exact Mass416.05
IUPAC Name4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C17H9F9O2/c18-15(19,20)13-7-9(8-27)1-6-12(13)10-2-4-11(5-3-10)14(28,16(21,22)23)17(24,25)26/h1-8,28H
InChIKeyIPJUQUVHNBCIRF-UHFFFAOYSA-N
XLogP5.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.24
LogP ≤ 55.50
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]-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde (CID 139490393) is 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde is O=Cc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde?
The InChIKey is IPJUQUVHNBCIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F9O2/c18-15(19,20)13-7-9(8-27)1-6-12(13)10-2-4-11(5-3-10)14(28,16(21,22)23)17(24,25)26/h1-8,28H.
What are the key properties of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde?
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde has a molecular weight of 416.24 g/mol, XLogP of 5.50, 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]-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 139490393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).