acetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride

C22H22F4O — CID 164965111

IUPACacetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride
SMILESCC=O.F.FC(F)(F)C(c1ccccc1)c1ccccc1.c1ccccc1
InChIInChI=1S/C14H11F3.C6H6.C2H4O.FH/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-6-5-3-1;1-2-3;/h1-10,13H;1-6H;2H,1H3;1H
InChIKeyCJNUTQHFPCNUHI-UHFFFAOYSA-N
MW378.41 g/mol
LogP6.43
Rot. Bonds2

About acetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride

acetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride (PubChem CID 164965111) has the molecular formula C22H22F4O and a molecular weight of 378.41 g/mol. Its IUPAC name is acetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride.

Molecular Properties

Compound Nameacetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride
PubChem CID164965111
Molecular FormulaC22H22F4O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Nameacetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride
SMILESCC=O.F.FC(F)(F)C(c1ccccc1)c1ccccc1.c1ccccc1
InChIInChI=1S/C14H11F3.C6H6.C2H4O.FH/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-6-5-3-1;1-2-3;/h1-10,13H;1-6H;2H,1H3;1H
InChIKeyCJNUTQHFPCNUHI-UHFFFAOYSA-N
XLogP6.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.41
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(2,2,2-trifluoro-1-phenylethyl)benzene
CID 57169339
acetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride
CID 165023692
1-(trifluoromethyl)-2-(2,2,2-trifluoro-1-phenylethyl)benzene
CID 91336792
ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene
CID 165055887
2,2-difluoro-3-phenylbutanedial
CID 154371433
[(2E,5E)-hepta-2,5-dien-4-yl]benzene
CID 102268055
(E,2S,3R)-2,3-diphenylhex-4-enal
CID 101207780
2,2,2-trifluoro-1-phenylethanesulfinic acid
CID 18758760
(2,2,3-trifluoro-1-phenylpropyl)benzene
CID 21049795
3-(2-methoxyphenyl)-2,2-dimethyl-3-phenylpropanal
CID 143671323
3,3,3-trifluoro-N-methyl-1,2-diphenylpropan-1-amine
CID 69396432
(3R)-3-phenylbutanal
CID 10877278

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride?
The IUPAC name of acetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride (CID 164965111) is acetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride.
What is the SMILES notation for acetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride?
The canonical SMILES for acetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride is CC=O.F.FC(F)(F)C(c1ccccc1)c1ccccc1.c1ccccc1.
What is the InChIKey of acetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride?
The InChIKey is CJNUTQHFPCNUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3.C6H6.C2H4O.FH/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-6-5-3-1;1-2-3;/h1-10,13H;1-6H;2H,1H3;1H.
What are the key properties of acetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride?
acetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride has a molecular weight of 378.41 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;benzene;(2,2,2-trifluoro-1-phenylethyl)benzene;hydrofluoride is sourced from PubChem (CID 164965111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).