4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one

C10H8F3IO — CID 114976562

IUPAC4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one
SMILESO=C(CCC(F)(F)F)c1cccc(I)c1
InChIInChI=1S/C10H8F3IO/c11-10(12,13)5-4-9(15)7-2-1-3-8(14)6-7/h1-3,6H,4-5H2
InChIKeyRHURPLMGOJPRJH-UHFFFAOYSA-N
MW328.07 g/mol
LogP3.82
Rot. Bonds3

About 4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one

4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one (PubChem CID 114976562) has the molecular formula C10H8F3IO and a molecular weight of 328.07 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one
PubChem CID114976562
Molecular FormulaC10H8F3IO
Molecular Weight328.07 g/mol
Exact Mass327.96
IUPAC Name4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one
SMILESO=C(CCC(F)(F)F)c1cccc(I)c1
InChIInChI=1S/C10H8F3IO/c11-10(12,13)5-4-9(15)7-2-1-3-8(14)6-7/h1-3,6H,4-5H2
InChIKeyRHURPLMGOJPRJH-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.07
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-1-(3-iodophenyl)propan-1-one
CID 114978242
1-(3-iodophenyl)-2-phenylethanone
CID 24723883
2-(4-fluorophenyl)-1-(3-iodophenyl)ethanone
CID 24723952
1-(3-iodophenyl)-5-methylhexan-1-one
CID 115795463
1-(3-iodophenyl)-3-methylbutan-1-one
CID 114962386
4,4,4-trifluoro-1-quinoxalin-6-ylbutan-1-one
CID 64567570
ethyl 5-(3-iodophenyl)-5-oxopentanoate
CID 24727494
1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione
CID 169097531
1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione
CID 2850310
3-iodo-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854865
N-(2,2-dimethylpropyl)-3-iodo-N-(2,2,2-trifluoroethyl)benzamide
CID 56531059
1-[3-(difluoromethoxy)phenyl]-5,5,5-trifluoropentan-1-one
CID 115792223

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one (CID 114976562) is 4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one is O=C(CCC(F)(F)F)c1cccc(I)c1.
What is the InChIKey of 4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one?
The InChIKey is RHURPLMGOJPRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IO/c11-10(12,13)5-4-9(15)7-2-1-3-8(14)6-7/h1-3,6H,4-5H2.
What are the key properties of 4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one?
4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one has a molecular weight of 328.07 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(3-iodophenyl)butan-1-one is sourced from PubChem (CID 114976562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).