1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one

C10H10F2INO — CID 176598517

IUPAC1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1c(I)cc(F)nc1F
InChIInChI=1S/C10H10F2INO/c1-5(2)3-7(15)9-6(13)4-8(11)14-10(9)12/h4-5H,3H2,1-2H3
InChIKeyDHLBRIVPPLEIKF-UHFFFAOYSA-N
MW325.10 g/mol
LogP3.19
Rot. Bonds3

About 1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one

1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one (PubChem CID 176598517) has the molecular formula C10H10F2INO and a molecular weight of 325.10 g/mol. Its IUPAC name is 1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one
PubChem CID176598517
Molecular FormulaC10H10F2INO
Molecular Weight325.10 g/mol
Exact Mass324.98
IUPAC Name1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1c(I)cc(F)nc1F
InChIInChI=1S/C10H10F2INO/c1-5(2)3-7(15)9-6(13)4-8(11)14-10(9)12/h4-5H,3H2,1-2H3
InChIKeyDHLBRIVPPLEIKF-UHFFFAOYSA-N
XLogP3.19
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.10
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one
CID 60965545
3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one
CID 15659413
1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one
CID 126979999
1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one
CID 81268248
1-(4-bromo-3-fluorophenyl)-3-methylbutan-1-one
CID 114962413
1-(3-chloro-5-fluoro-2-hydroxyphenyl)-3-methylbutan-1-one
CID 62380855
1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-methylbutan-1-one
CID 62379385
1-(3-iodophenyl)-3-methylbutan-1-one
CID 114962386
1-(2,6-difluoro-3-pyridinyl)propan-1-one
CID 53413972
1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one
CID 107537908
3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one
CID 15489187
1-(5-bromo-3-chloro-2-hydroxyphenyl)-3-methylbutan-1-one
CID 62379748

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one?
The IUPAC name of 1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one (CID 176598517) is 1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one is CC(C)CC(=O)c1c(I)cc(F)nc1F.
What is the InChIKey of 1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one?
The InChIKey is DHLBRIVPPLEIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2INO/c1-5(2)3-7(15)9-6(13)4-8(11)14-10(9)12/h4-5H,3H2,1-2H3.
What are the key properties of 1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one?
1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one has a molecular weight of 325.10 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-4-iodo-3-pyridinyl)-3-methylbutan-1-one is sourced from PubChem (CID 176598517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).