(2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide

C12H18F3IN2O2 — CID 90063155

IUPAC(2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide
SMILESO=C(NC1CCCC(OCC(F)(F)F)C1)[C@@H]1CCN1I
InChIInChI=1S/C12H18F3IN2O2/c13-12(14,15)7-20-9-3-1-2-8(6-9)17-11(19)10-4-5-18(10)16/h8-10H,1-7H2,(H,17,19)/t8?,9?,10-/m0/s1
InChIKeyRNOFYCHVGKJOFP-RTBKNWGFSA-N
MW406.19 g/mol
LogP2.42
Rot. Bonds4

About (2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide

(2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide (PubChem CID 90063155) has the molecular formula C12H18F3IN2O2 and a molecular weight of 406.19 g/mol. Its IUPAC name is (2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide
PubChem CID90063155
Molecular FormulaC12H18F3IN2O2
Molecular Weight406.19 g/mol
Exact Mass406.04
IUPAC Name(2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide
SMILESO=C(NC1CCCC(OCC(F)(F)F)C1)[C@@H]1CCN1I
InChIInChI=1S/C12H18F3IN2O2/c13-12(14,15)7-20-9-3-1-2-8(6-9)17-11(19)10-4-5-18(10)16/h8-10H,1-7H2,(H,17,19)/t8?,9?,10-/m0/s1
InChIKeyRNOFYCHVGKJOFP-RTBKNWGFSA-N
XLogP2.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.19
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide (CID 90063155) is (2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide is O=C(NC1CCCC(OCC(F)(F)F)C1)[C@@H]1CCN1I.
What is the InChIKey of (2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide?
The InChIKey is RNOFYCHVGKJOFP-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H18F3IN2O2/c13-12(14,15)7-20-9-3-1-2-8(6-9)17-11(19)10-4-5-18(10)16/h8-10H,1-7H2,(H,17,19)/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide?
(2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide has a molecular weight of 406.19 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-iodo-N-[3-(2,2,2-trifluoroethoxy)cyclohexyl]azetidine-2-carboxamide is sourced from PubChem (CID 90063155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).