(1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate

C11H14F2INO3 — CID 134570697

IUPAC(1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate
SMILESO=C(OC1(C(=O)I)CCC(F)(F)CC1)N1CCC1
InChIInChI=1S/C11H14F2INO3/c12-11(13)4-2-10(3-5-11,8(14)16)18-9(17)15-6-1-7-15/h1-7H2
InChIKeyYIRNWDNKVGYRSB-UHFFFAOYSA-N
MW373.14 g/mol
LogP2.74
Rot. Bonds2

About (1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate

(1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate (PubChem CID 134570697) has the molecular formula C11H14F2INO3 and a molecular weight of 373.14 g/mol. Its IUPAC name is (1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate.

Molecular Properties

Compound Name(1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate
PubChem CID134570697
Molecular FormulaC11H14F2INO3
Molecular Weight373.14 g/mol
Exact Mass373.00
IUPAC Name(1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate
SMILESO=C(OC1(C(=O)I)CCC(F)(F)CC1)N1CCC1
InChIInChI=1S/C11H14F2INO3/c12-11(13)4-2-10(3-5-11,8(14)16)18-9(17)15-6-1-7-15/h1-7H2
InChIKeyYIRNWDNKVGYRSB-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.14
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-acetylcyclopropyl) azetidine-1-carboxylate
CID 126560673
[1-(2,2-dimethylpropanoyl)cyclopropyl] azetidine-1-carboxylate
CID 135298429
(1-ethoxycarbonylcyclopropyl) piperidine-1-carboxylate
CID 158772757
[1-(hydroxycarbamoyl)cyclohexyl] piperidine-1-carboxylate
CID 143037581
ethyl 3,3-difluoropiperidine-1-carboxylate
CID 118335614
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
fluoro 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate
CID 177326834
bis(4,4-difluoropiperidin-1-yl)methanone
CID 140517091
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
1-(azetidin-1-yl)-2-methylpropan-1-one;1-(3,3-difluoropyrrolidin-1-yl)-2-methylpropan-1-one;methane
CID 158658262
(1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate
CID 155468911
(4,4-difluorocyclohexyl)-(3-methylpiperidin-1-yl)methanone
CID 91070510

Frequently Asked Questions

What is the IUPAC name of (1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate?
The IUPAC name of (1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate (CID 134570697) is (1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate.
What is the SMILES notation for (1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate?
The canonical SMILES for (1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate is O=C(OC1(C(=O)I)CCC(F)(F)CC1)N1CCC1.
What is the InChIKey of (1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate?
The InChIKey is YIRNWDNKVGYRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2INO3/c12-11(13)4-2-10(3-5-11,8(14)16)18-9(17)15-6-1-7-15/h1-7H2.
What are the key properties of (1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate?
(1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate has a molecular weight of 373.14 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboniodidoyl-4,4-difluorocyclohexyl) azetidine-1-carboxylate is sourced from PubChem (CID 134570697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).