4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one

C10H8F3IO3 — CID 135045219

IUPAC4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)C(I)C(O)(O)C(F)(F)F
InChIInChI=1S/C10H8F3IO3/c11-10(12,13)9(16,17)8(14)7(15)6-4-2-1-3-5-6/h1-5,8,16-17H
InChIKeyVZNWKTBKHOQPAD-UHFFFAOYSA-N
MW360.07 g/mol
LogP1.92
Rot. Bonds3

About 4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one

4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one (PubChem CID 135045219) has the molecular formula C10H8F3IO3 and a molecular weight of 360.07 g/mol. Its IUPAC name is 4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one
PubChem CID135045219
Molecular FormulaC10H8F3IO3
Molecular Weight360.07 g/mol
Exact Mass359.95
IUPAC Name4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)C(I)C(O)(O)C(F)(F)F
InChIInChI=1S/C10H8F3IO3/c11-10(12,13)9(16,17)8(14)7(15)6-4-2-1-3-5-6/h1-5,8,16-17H
InChIKeyVZNWKTBKHOQPAD-UHFFFAOYSA-N
XLogP1.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.07
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3,3,4,4,5,5,5-heptafluoro-2-hydroxy-1-phenylpentan-1-one
CID 101051486
CID 157052563
CID 157052563
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
3-amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one
CID 23290079
4,4,4-trifluoro-2,3-dihydroxy-1-phenylbutan-1-one
CID 20709916
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
2-fluoro-3-hydroxy-1-phenylpropan-1-one
CID 45080752
3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid
CID 68606166
2,4,4,4-tetrafluoro-1-(4-fluorophenyl)-3,3-dihydroxybutan-1-one
CID 102198852
(2R)-2-chloro-2-fluoro-1-phenylethanone
CID 93494146
(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one
CID 101153138
2,2,4,4,4-pentafluoro-3-hydroxy-1,3-diphenylbutan-1-one
CID 10520428

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one (CID 135045219) is 4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one is O=C(c1ccccc1)C(I)C(O)(O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one?
The InChIKey is VZNWKTBKHOQPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IO3/c11-10(12,13)9(16,17)8(14)7(15)6-4-2-1-3-5-6/h1-5,8,16-17H.
What are the key properties of 4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one?
4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one has a molecular weight of 360.07 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one is sourced from PubChem (CID 135045219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).