3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde

C20H20F8O2 — CID 175085549

IUPAC3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde
SMILESCC(C)C1(C)C(c2ccccc2)=C(F)CC(C=O)(C(O)(C(F)(F)F)C(F)(F)F)C1F
InChIInChI=1S/C20H20F8O2/c1-11(2)16(3)14(12-7-5-4-6-8-12)13(21)9-17(10-29,15(16)22)18(30,19(23,24)25)20(26,27)28/h4-8,10-11,15,30H,9H2,1-3H3
InChIKeyNLCLBQYHMCQDEJ-UHFFFAOYSA-N
MW444.36 g/mol
LogP5.81
Rot. Bonds4

About 3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde

3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde (PubChem CID 175085549) has the molecular formula C20H20F8O2 and a molecular weight of 444.36 g/mol. Its IUPAC name is 3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde
PubChem CID175085549
Molecular FormulaC20H20F8O2
Molecular Weight444.36 g/mol
Exact Mass444.13
IUPAC Name3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde
SMILESCC(C)C1(C)C(c2ccccc2)=C(F)CC(C=O)(C(O)(C(F)(F)F)C(F)(F)F)C1F
InChIInChI=1S/C20H20F8O2/c1-11(2)16(3)14(12-7-5-4-6-8-12)13(21)9-17(10-29,15(16)22)18(30,19(23,24)25)20(26,27)28/h4-8,10-11,15,30H,9H2,1-3H3
InChIKeyNLCLBQYHMCQDEJ-UHFFFAOYSA-N
XLogP5.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 55.81
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

3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde
CID 175242113
methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate
CID 175094827
(3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylphenyl)butanoic acid
CID 151930463
1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde
CID 71317478
methyl 4-methyl-2-[[2,2,2-trifluoro-1-[5-fluoro-2-formyl-5-(methoxymethoxy)-4-phenylcyclohexa-1,3-dien-1-yl]ethyl]amino]pentanoate
CID 175300317
(2R,3S)-1,1,1-trifluoro-3-(methylamino)-2-phenylbutan-2-ol
CID 134960749
1,1-difluoro-1-(4-phenylphenyl)propan-2-one
CID 71022279
acetic acid;1,1'-biphenyl;zinc
CID 70522083
N-[2-(3,3-dimethyl-2-phenylcyclobuten-1-yl)phenyl]-2-methylpropanamide
CID 166063906
3-hydroxy-2-methyl-3-phenylbutanal
CID 140584728
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
N-[2-(3,3-dimethyl-2-phenylcyclobuten-1-yl)-4-(trifluoromethyl)phenyl]acetamide
CID 166063893

Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde (CID 175085549) is 3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde is CC(C)C1(C)C(c2ccccc2)=C(F)CC(C=O)(C(O)(C(F)(F)F)C(F)(F)F)C1F.
What is the InChIKey of 3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is NLCLBQYHMCQDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F8O2/c1-11(2)16(3)14(12-7-5-4-6-8-12)13(21)9-17(10-29,15(16)22)18(30,19(23,24)25)20(26,27)28/h4-8,10-11,15,30H,9H2,1-3H3.
What are the key properties of 3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde?
3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 444.36 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methyl-4-phenyl-5-propan-2-ylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 175085549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).