(2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane

C21H21F6N2+ — CID 140692461

IUPAC(2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC[N+]12CCN(CC1)[C@H](c1ccccc1C(F)(F)F)[C@H]2c1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F6N2/c1-29-12-10-28(11-13-29)18(14-6-2-4-8-16(14)20(22,23)24)19(29)15-7-3-5-9-17(15)21(25,26)27/h2-9,18-19H,10-13H2,1H3/q+1/t18-,19-/m1/s1
InChIKeySKVVWWIPDNIMHI-RTBURBONSA-N
MW415.40 g/mol
LogP5.28
Rot. Bonds2

About (2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane

(2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 140692461) has the molecular formula C21H21F6N2+ and a molecular weight of 415.40 g/mol. Its IUPAC name is (2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID140692461
Molecular FormulaC21H21F6N2+
Molecular Weight415.40 g/mol
Exact Mass415.16
IUPAC Name(2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC[N+]12CCN(CC1)[C@H](c1ccccc1C(F)(F)F)[C@H]2c1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F6N2/c1-29-12-10-28(11-13-29)18(14-6-2-4-8-16(14)20(22,23)24)19(29)15-7-3-5-9-17(15)21(25,26)27/h2-9,18-19H,10-13H2,1H3/q+1/t18-,19-/m1/s1
InChIKeySKVVWWIPDNIMHI-RTBURBONSA-N
XLogP5.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 90118997
(2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
CID 140692454
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1-ethenyl-2-[2-(trifluoromethyl)phenyl]piperazine
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4-[2-(trifluoromethyl)phenyl]oxane
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2-[2-(trifluoromethyl)phenyl]-1,3-dithiane
CID 162568251

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of (2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane (CID 140692461) is (2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for (2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for (2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane is C[N+]12CCN(CC1)[C@H](c1ccccc1C(F)(F)F)[C@H]2c1ccccc1C(F)(F)F.
What is the InChIKey of (2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is SKVVWWIPDNIMHI-RTBURBONSA-N. The full InChI is InChI=1S/C21H21F6N2/c1-29-12-10-28(11-13-29)18(14-6-2-4-8-16(14)20(22,23)24)19(29)15-7-3-5-9-17(15)21(25,26)27/h2-9,18-19H,10-13H2,1H3/q+1/t18-,19-/m1/s1.
What are the key properties of (2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
(2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 415.40 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 140692461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).