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

C17H12F6O2 — CID 158617401

IUPAC4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde
SMILESCC(O)(c1ccc(-c2ccc(C=O)cc2C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C17H12F6O2/c1-15(25,17(21,22)23)12-5-3-11(4-6-12)13-7-2-10(9-24)8-14(13)16(18,19)20/h2-9,25H,1H3
InChIKeyUSJQBNBEPRTOAS-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.95
Rot. Bonds3

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

4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde (PubChem CID 158617401) has the molecular formula C17H12F6O2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde
PubChem CID158617401
Molecular FormulaC17H12F6O2
Molecular Weight362.27 g/mol
Exact Mass362.07
IUPAC Name4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde
SMILESCC(O)(c1ccc(-c2ccc(C=O)cc2C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C17H12F6O2/c1-15(25,17(21,22)23)12-5-3-11(4-6-12)13-7-2-10(9-24)8-14(13)16(18,19)20/h2-9,25H,1H3
InChIKeyUSJQBNBEPRTOAS-UHFFFAOYSA-N
XLogP4.95
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 ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde
CID 139490393
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzaldehyde
CID 139492788
3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzaldehyde
CID 134617334
[4-formyl-2-(trifluoromethyl)phenyl]boronic acid
CID 74892466
1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 23528246
formic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene
CID 174724121
3-fluoro-5-propan-2-yl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde
CID 160741286
4-fluoro-3-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 54912239
3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
CID 102755549
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzaldehyde
CID 46173586
3-phenyl-4-(trifluoromethyl)benzaldehyde
CID 46314974
4-(2-hydroxyethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320389

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde (CID 158617401) is 4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde is CC(O)(c1ccc(-c2ccc(C=O)cc2C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of 4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde?
The InChIKey is USJQBNBEPRTOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O2/c1-15(25,17(21,22)23)12-5-3-11(4-6-12)13-7-2-10(9-24)8-14(13)16(18,19)20/h2-9,25H,1H3.
What are the key properties of 4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde?
4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde has a molecular weight of 362.27 g/mol, XLogP of 4.95, 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-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 158617401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).