[(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate

C8H7ClF6N2O3 — CID 124772912

IUPAC[(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate
SMILESO=[N+]([O-])O[C@H]1C[C@H]2[C@@H](Cl)[C@H]1NC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H7ClF6N2O3/c9-4-2-1-3(20-17(18)19)5(4)16-6(2,7(10,11)12)8(13,14)15/h2-5,16H,1H2/t2-,3-,4+,5-/m0/s1
InChIKeyNDEIAEDRWXLTEG-KLVWXMOXSA-N
MW328.60 g/mol
LogP2.03
Rot. Bonds2

About [(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate

[(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate (PubChem CID 124772912) has the molecular formula C8H7ClF6N2O3 and a molecular weight of 328.60 g/mol. Its IUPAC name is [(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate.

Molecular Properties

Compound Name[(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate
PubChem CID124772912
Molecular FormulaC8H7ClF6N2O3
Molecular Weight328.60 g/mol
Exact Mass328.00
IUPAC Name[(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate
SMILESO=[N+]([O-])O[C@H]1C[C@H]2[C@@H](Cl)[C@H]1NC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H7ClF6N2O3/c9-4-2-1-3(20-17(18)19)5(4)16-6(2,7(10,11)12)8(13,14)15/h2-5,16H,1H2/t2-,3-,4+,5-/m0/s1
InChIKeyNDEIAEDRWXLTEG-KLVWXMOXSA-N
XLogP2.03
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S,4S,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate
CID 50937760
2-[[(1R,4R,6R,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol
CID 11891655
2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol
CID 4243570
(1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane
CID 7106910
7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane
CID 609410
[(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate
CID 46888472
(4-methyl-2-nitrooxycyclopentyl) nitrate
CID 143811821
(2-nitrooxycyclopentyl) nitrate
CID 90699417
[(6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 16757692
[(3S,3aS,6R,6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 13019155
[(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 162514537
[(3R,3aS,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 7048690

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate?
The IUPAC name of [(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate (CID 124772912) is [(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate.
What is the SMILES notation for [(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate?
The canonical SMILES for [(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate is O=[N+]([O-])O[C@H]1C[C@H]2[C@@H](Cl)[C@H]1NC2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate?
The InChIKey is NDEIAEDRWXLTEG-KLVWXMOXSA-N. The full InChI is InChI=1S/C8H7ClF6N2O3/c9-4-2-1-3(20-17(18)19)5(4)16-6(2,7(10,11)12)8(13,14)15/h2-5,16H,1H2/t2-,3-,4+,5-/m0/s1.
What are the key properties of [(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate?
[(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate has a molecular weight of 328.60 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate is sourced from PubChem (CID 124772912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).