1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione

C10H14F2INO3 — CID 162572350

IUPAC1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CC[C@H](OCCI)C(F)(F)C1
InChIInChI=1S/C10H14F2INO3/c1-7(15)9(16)14-4-2-8(17-5-3-13)10(11,12)6-14/h8H,2-6H2,1H3/t8-/m0/s1
InChIKeyFQERHSGVHKNDDO-QMMMGPOBSA-N
MW361.13 g/mol
LogP1.26
Rot. Bonds4

About 1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione

1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione (PubChem CID 162572350) has the molecular formula C10H14F2INO3 and a molecular weight of 361.13 g/mol. Its IUPAC name is 1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione
PubChem CID162572350
Molecular FormulaC10H14F2INO3
Molecular Weight361.13 g/mol
Exact Mass361.00
IUPAC Name1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione
SMILESCC(=O)C(=O)N1CC[C@H](OCCI)C(F)(F)C1
InChIInChI=1S/C10H14F2INO3/c1-7(15)9(16)14-4-2-8(17-5-3-13)10(11,12)6-14/h8H,2-6H2,1H3/t8-/m0/s1
InChIKeyFQERHSGVHKNDDO-QMMMGPOBSA-N
XLogP1.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.13
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxy-3,3-difluoropiperidin-1-yl)-2-hydroxyethanone
CID 145052655
[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl] hypoiodite
CID 121246905
[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl] hypoiodite
CID 121246761
cyclopentyl-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)methanone
CID 162278259
(2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one
CID 129256181
[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone
CID 139353552
3,3-difluoropiperidine-1,4-dicarboxylic acid
CID 144706599
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 131987268
[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-3-yl]methanone
CID 121247092
[2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate
CID 129256140
[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone
CID 163642437

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione?
The IUPAC name of 1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione (CID 162572350) is 1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione.
What is the SMILES notation for 1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione?
The canonical SMILES for 1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione is CC(=O)C(=O)N1CC[C@H](OCCI)C(F)(F)C1.
What is the InChIKey of 1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione?
The InChIKey is FQERHSGVHKNDDO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14F2INO3/c1-7(15)9(16)14-4-2-8(17-5-3-13)10(11,12)6-14/h8H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione?
1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione has a molecular weight of 361.13 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione is sourced from PubChem (CID 162572350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).