(2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane

C21H21F7N2+2 — CID 90118997

IUPAC(2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](F)(CC1)[C@@H](c1ccccc1C(F)(F)F)[C@@H]2c1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F7N2/c1-29-10-12-30(28,13-11-29)19(15-7-3-5-9-17(15)21(25,26)27)18(29)14-6-2-4-8-16(14)20(22,23)24/h2-9,18-19H,10-13H2,1H3/q+2/t18-,19-,29?,30?/m0/s1
InChIKeyUJQGRQVYGKVGHT-QKECBOTDSA-N
MW434.40 g/mol
LogP5.68
Rot. Bonds2

About (2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane

(2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 90118997) has the molecular formula C21H21F7N2+2 and a molecular weight of 434.40 g/mol. Its IUPAC name is (2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID90118997
Molecular FormulaC21H21F7N2+2
Molecular Weight434.40 g/mol
Exact Mass434.16
IUPAC Name(2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](F)(CC1)[C@@H](c1ccccc1C(F)(F)F)[C@@H]2c1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F7N2/c1-29-10-12-30(28,13-11-29)19(15-7-3-5-9-17(15)21(25,26)27)18(29)14-6-2-4-8-16(14)20(22,23)24/h2-9,18-19H,10-13H2,1H3/q+2/t18-,19-,29?,30?/m0/s1
InChIKeyUJQGRQVYGKVGHT-QKECBOTDSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
CID 140692454
(2R,3R)-1-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 140692461
(2S,3R)-1-fluoro-4-methyl-2,3-dinaphthalen-1-yl-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
CID 140692434
1-(2-methylcyclobutyl)-2-(trifluoromethyl)benzene
CID 118593677
1-(2-bromocyclopropyl)-2-(trifluoromethyl)benzene
CID 130539881
(1S,4R)-4-[2-(trifluoromethyl)phenyl]cyclopent-2-en-1-ol
CID 122393737
4-[2-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde
CID 175214465
4-[2-(trifluoromethyl)phenyl]oxane
CID 90852424
2-[2-(trifluoromethyl)phenyl]-1,3-dithiane
CID 162568251
2,2-dimethyl-3-[2-(trifluoromethyl)phenyl]pyrrolidine
CID 55062903
2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81415107
(1S)-1-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]ethanol
CID 28912537

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of (2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 90118997) is (2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for (2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for (2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane is C[N+]12CC[N+](F)(CC1)[C@@H](c1ccccc1C(F)(F)F)[C@@H]2c1ccccc1C(F)(F)F.
What is the InChIKey of (2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is UJQGRQVYGKVGHT-QKECBOTDSA-N. The full InChI is InChI=1S/C21H21F7N2/c1-29-10-12-30(28,13-11-29)19(15-7-3-5-9-17(15)21(25,26)27)18(29)14-6-2-4-8-16(14)20(22,23)24/h2-9,18-19H,10-13H2,1H3/q+2/t18-,19-,29?,30?/m0/s1.
What are the key properties of (2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane?
(2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 434.40 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-fluoro-4-methyl-2,3-bis[2-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 90118997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).