3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one

C8H9F3INO — CID 138702067

IUPAC3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESO=C(CC(F)(F)F)N1CC=C(I)CC1
InChIInChI=1S/C8H9F3INO/c9-8(10,11)5-7(14)13-3-1-6(12)2-4-13/h1H,2-5H2
InChIKeyOXHFKSYHFNKOTN-UHFFFAOYSA-N
MW319.06 g/mol
LogP2.49
Rot. Bonds1

About 3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one

3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (PubChem CID 138702067) has the molecular formula C8H9F3INO and a molecular weight of 319.06 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
PubChem CID138702067
Molecular FormulaC8H9F3INO
Molecular Weight319.06 g/mol
Exact Mass318.97
IUPAC Name3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESO=C(CC(F)(F)F)N1CC=C(I)CC1
InChIInChI=1S/C8H9F3INO/c9-8(10,11)5-7(14)13-3-1-6(12)2-4-13/h1H,2-5H2
InChIKeyOXHFKSYHFNKOTN-UHFFFAOYSA-N
XLogP2.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.06
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (CID 138702067) is 3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is O=C(CC(F)(F)F)N1CC=C(I)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The InChIKey is OXHFKSYHFNKOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3INO/c9-8(10,11)5-7(14)13-3-1-6(12)2-4-13/h1H,2-5H2.
What are the key properties of 3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one has a molecular weight of 319.06 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is sourced from PubChem (CID 138702067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).