5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde

C20H24F4O2 — CID 87394360

IUPAC5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde
SMILESCC(C)C1(F)C(c2ccccc2)C(C=O)=CC(C(C)C)(C(F)(F)F)C1O
InChIInChI=1S/C20H24F4O2/c1-12(2)18(20(22,23)24)10-15(11-25)16(14-8-6-5-7-9-14)19(21,13(3)4)17(18)26/h5-13,16-17,26H,1-4H3
InChIKeyFJKCJNLOTXFZAU-UHFFFAOYSA-N
MW372.40 g/mol
LogP4.84
Rot. Bonds4

About 5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde

5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde (PubChem CID 87394360) has the molecular formula C20H24F4O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is 5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde
PubChem CID87394360
Molecular FormulaC20H24F4O2
Molecular Weight372.40 g/mol
Exact Mass372.17
IUPAC Name5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde
SMILESCC(C)C1(F)C(c2ccccc2)C(C=O)=CC(C(C)C)(C(F)(F)F)C1O
InChIInChI=1S/C20H24F4O2/c1-12(2)18(20(22,23)24)10-15(11-25)16(14-8-6-5-7-9-14)19(21,13(3)4)17(18)26/h5-13,16-17,26H,1-4H3
InChIKeyFJKCJNLOTXFZAU-UHFFFAOYSA-N
XLogP4.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.84
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 5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde?
The IUPAC name of 5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde (CID 87394360) is 5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for 5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde?
The canonical SMILES for 5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde is CC(C)C1(F)C(c2ccccc2)C(C=O)=CC(C(C)C)(C(F)(F)F)C1O.
What is the InChIKey of 5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde?
The InChIKey is FJKCJNLOTXFZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4O2/c1-12(2)18(20(22,23)24)10-15(11-25)16(14-8-6-5-7-9-14)19(21,13(3)4)17(18)26/h5-13,16-17,26H,1-4H3.
What are the key properties of 5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde?
5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde has a molecular weight of 372.40 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-hydroxy-6-phenyl-3,5-di(propan-2-yl)-3-(trifluoromethyl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 87394360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).