[(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate

C10H11BrF6NO2+ — CID 11891287

IUPAC[(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@H](Br)[C@@H]1[NH2+]C2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10BrF6NO2/c1-3(19)20-5-2-4-6(11)7(5)18-8(4,9(12,13)14)10(15,16)17/h4-7,18H,2H2,1H3/p+1/t4-,5-,6-,7+/m0/s1
InChIKeyRMADYUJTAOPBEY-ZTYPAOSTSA-O
MW371.10 g/mol
LogP1.51
Rot. Bonds1

About [(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate

[(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate (PubChem CID 11891287) has the molecular formula C10H11BrF6NO2+ and a molecular weight of 371.10 g/mol. Its IUPAC name is [(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate
PubChem CID11891287
Molecular FormulaC10H11BrF6NO2+
Molecular Weight371.10 g/mol
Exact Mass369.99
IUPAC Name[(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@H](Br)[C@@H]1[NH2+]C2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10BrF6NO2/c1-3(19)20-5-2-4-6(11)7(5)18-8(4,9(12,13)14)10(15,16)17/h4-7,18H,2H2,1H3/p+1/t4-,5-,6-,7+/m0/s1
InChIKeyRMADYUJTAOPBEY-ZTYPAOSTSA-O
XLogP1.51
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.10
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[4-acetyloxy-3-bromo-2-(pentafluoro-λ6-sulfanyl)cyclohexyl] acetate
CID 134877948
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1R,2R,4S,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate
CID 124864986
[(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate
CID 10978872
[(1R,2S,4R,5R)-2-chloro-4,5-difluoro-4,5-bis(trifluoromethyl)cyclohexyl] acetate
CID 100823394
[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 13094010
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707
[(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 98063243
[4-[2-(4-acetyloxy-3-hydroxycyclohexyl)propan-2-yl]-2-hydroxycyclohexyl] acetate
CID 23158021

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate?
The IUPAC name of [(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate (CID 11891287) is [(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate.
What is the SMILES notation for [(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate?
The canonical SMILES for [(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate is CC(=O)O[C@H]1C[C@H]2[C@H](Br)[C@@H]1[NH2+]C2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate?
The InChIKey is RMADYUJTAOPBEY-ZTYPAOSTSA-O. The full InChI is InChI=1S/C10H10BrF6NO2/c1-3(19)20-5-2-4-6(11)7(5)18-8(4,9(12,13)14)10(15,16)17/h4-7,18H,2H2,1H3/p+1/t4-,5-,6-,7+/m0/s1.
What are the key properties of [(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate?
[(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate has a molecular weight of 371.10 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6S,7S)-7-bromo-3,3-bis(trifluoromethyl)-2-azoniabicyclo[2.2.1]heptan-6-yl] acetate is sourced from PubChem (CID 11891287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).