3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde

C16H10F8O2 — CID 175242113

IUPAC3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(C(O)(C(F)(F)F)C(F)(F)F)C=C(F)C(c2ccccc2)=C(F)C1
InChIInChI=1S/C16H10F8O2/c17-10-6-13(8-25,14(26,15(19,20)21)16(22,23)24)7-11(18)12(10)9-4-2-1-3-5-9/h1-6,8,26H,7H2
InChIKeyNRQSPSSYBQYEHW-UHFFFAOYSA-N
MW386.24 g/mol
LogP4.67
Rot. Bonds3

About 3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde

3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 175242113) has the molecular formula C16H10F8O2 and a molecular weight of 386.24 g/mol. Its IUPAC name is 3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID175242113
Molecular FormulaC16H10F8O2
Molecular Weight386.24 g/mol
Exact Mass386.06
IUPAC Name3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(C(O)(C(F)(F)F)C(F)(F)F)C=C(F)C(c2ccccc2)=C(F)C1
InChIInChI=1S/C16H10F8O2/c17-10-6-13(8-25,14(26,15(19,20)21)16(22,23)24)7-11(18)12(10)9-4-2-1-3-5-9/h1-6,8,26H,7H2
InChIKeyNRQSPSSYBQYEHW-UHFFFAOYSA-N
XLogP4.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 54.67
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

methyl 5-formyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenylcyclohexa-1,3-diene-1-carboxylate
CID 175094827
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
5-ethyl-4-(2-ethylphenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde
CID 175094638
1,1'-biphenyl;oxaldehydic acid
CID 23024065
3,3,3-trifluoro-2,2-dihydroxy-1-(4-phenylphenyl)propan-1-one
CID 162537864
2-formamido-2-[(4-phenylphenyl)methyl]propanedioic acid
CID 146747104
1,1'-biphenyl;methanethioic S-acid
CID 157330643
[3,5-dimethyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanol
CID 174567095
benzene;tris(1,1'-biphenyl)
CID 162155747
1,1,1,3,3,3-hexafluoro-2-(3-phenylphenyl)propan-2-ol
CID 151590259
N-[3,5-dichloro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide
CID 175174479
3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrole-2,5-dione
CID 151983215

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde (CID 175242113) is 3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde is O=CC1(C(O)(C(F)(F)F)C(F)(F)F)C=C(F)C(c2ccccc2)=C(F)C1.
What is the InChIKey of 3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is NRQSPSSYBQYEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F8O2/c17-10-6-13(8-25,14(26,15(19,20)21)16(22,23)24)7-11(18)12(10)9-4-2-1-3-5-9/h1-6,8,26H,7H2.
What are the key properties of 3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde?
3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 386.24 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 175242113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).