[(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate

C10H10F6INO2 — CID 98063243

IUPAC[(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](I)[C@@H]2C[C@@H]1NC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6INO2/c1-3(19)20-7-5-2-4(6(7)17)8(18-5,9(11,12)13)10(14,15)16/h4-7,18H,2H2,1H3/t4-,5-,6-,7-/m0/s1
InChIKeyJXLRNTAERRAQNU-AXMZGBSTSA-N
MW417.09 g/mol
LogP2.58
Rot. Bonds1

About [(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate

[(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate (PubChem CID 98063243) has the molecular formula C10H10F6INO2 and a molecular weight of 417.09 g/mol. Its IUPAC name is [(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate
PubChem CID98063243
Molecular FormulaC10H10F6INO2
Molecular Weight417.09 g/mol
Exact Mass416.97
IUPAC Name[(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](I)[C@@H]2C[C@@H]1NC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6INO2/c1-3(19)20-7-5-2-4(6(7)17)8(18-5,9(11,12)13)10(14,15)16/h4-7,18H,2H2,1H3/t4-,5-,6-,7-/m0/s1
InChIKeyJXLRNTAERRAQNU-AXMZGBSTSA-N
XLogP2.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.09
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R,5S,6S)-5-bromo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 98063198
[(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate
CID 11891287
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
CID 102213375
[(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate
CID 124864986
[(1R,2S,4R,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate
CID 100823394
[(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate
CID 10661430
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(2S,3R,5R,6R)-2,3,5,6-tetraacetyloxy-4-acetylsulfanylcyclohexyl] acetate
CID 11730034

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
The IUPAC name of [(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate (CID 98063243) is [(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate.
What is the SMILES notation for [(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
The canonical SMILES for [(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate is CC(=O)O[C@@H]1[C@@H](I)[C@@H]2C[C@@H]1NC2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
The InChIKey is JXLRNTAERRAQNU-AXMZGBSTSA-N. The full InChI is InChI=1S/C10H10F6INO2/c1-3(19)20-7-5-2-4(6(7)17)8(18-5,9(11,12)13)10(14,15)16/h4-7,18H,2H2,1H3/t4-,5-,6-,7-/m0/s1.
What are the key properties of [(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
[(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate has a molecular weight of 417.09 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate is sourced from PubChem (CID 98063243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).