(5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium

C16H15F7N3+ — CID 166441928

IUPAC(5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESCC(C)[C@H]1C[C@@H](F)c2nn(-c3c(C(F)(F)F)cccc3C(F)(F)F)c[n+]21
InChIInChI=1S/C16H15F7N3/c1-8(2)12-6-11(17)14-24-26(7-25(12)14)13-9(15(18,19)20)4-3-5-10(13)16(21,22)23/h3-5,7-8,11-12H,6H2,1-2H3/q+1/t11-,12-/m1/s1
InChIKeyMSOBGBPNXANECH-VXGBXAGGSA-N
MW382.30 g/mol
LogP4.81
Rot. Bonds2

About (5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium

(5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (PubChem CID 166441928) has the molecular formula C16H15F7N3+ and a molecular weight of 382.30 g/mol. Its IUPAC name is (5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.

Molecular Properties

Compound Name(5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
PubChem CID166441928
Molecular FormulaC16H15F7N3+
Molecular Weight382.30 g/mol
Exact Mass382.11
IUPAC Name(5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESCC(C)[C@H]1C[C@@H](F)c2nn(-c3c(C(F)(F)F)cccc3C(F)(F)F)c[n+]21
InChIInChI=1S/C16H15F7N3/c1-8(2)12-6-11(17)14-24-26(7-25(12)14)13-9(15(18,19)20)4-3-5-10(13)16(21,22)23/h3-5,7-8,11-12H,6H2,1-2H3/q+1/t11-,12-/m1/s1
InChIKeyMSOBGBPNXANECH-VXGBXAGGSA-N
XLogP4.81
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium with MolForge

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Related Compounds

2-Mesityl-6,7-dihydro-5H-pyrrolo(2,1-c)(1,2,4)triazol-2-ium tetrafluoroborate
CID 11551416
Bode Catalyst 3
CID 11973953
6,7-Dihydro-2-(2,4,6-trimethylphenyl)-5H-pyrrolo(2,1-c)-1,2,4-triazolium Perchlorate
CID 49758092
2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 11551417
(5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 25128593
(5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 101484252
(R)-Benzyl-2-(4-(trifluoromethyl)phenyl)-6,7-dihydro-5H-pyrrolo(2,1-c)(1,2,4)triazolium Tetrafluoroborate
CID 11154665
3,4-Dimethyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium
CID 24822710
(5R,7R)-7-Fluoro-5-isopropyl-2-(perfluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-C][1,2,4]triazol-2-ium tetrafluoroborate
CID 44239674
(5R,7R)-7-fluoro-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 44239675
(5R)-5-cyclohexyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 54756552
(5R,7S)-5-tert-butyl-7-fluoro-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 101569344

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The IUPAC name of (5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (CID 166441928) is (5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.
What is the SMILES notation for (5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The canonical SMILES for (5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is CC(C)[C@H]1C[C@@H](F)c2nn(-c3c(C(F)(F)F)cccc3C(F)(F)F)c[n+]21.
What is the InChIKey of (5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The InChIKey is MSOBGBPNXANECH-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H15F7N3/c1-8(2)12-6-11(17)14-24-26(7-25(12)14)13-9(15(18,19)20)4-3-5-10(13)16(21,22)23/h3-5,7-8,11-12H,6H2,1-2H3/q+1/t11-,12-/m1/s1.
What are the key properties of (5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
(5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium has a molecular weight of 382.30 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-2-[2,6-bis(trifluoromethyl)phenyl]-7-fluoro-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is sourced from PubChem (CID 166441928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).