3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate

C10H5F9N4O6S — CID 155788483

IUPAC3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate
SMILESC[n+]1nn(OC(F)(F)F)c2cc(C(F)(F)F)cc([N+](=O)[O-])c21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H5F6N4O3.CHF3O3S/c1-17-7-5(18(16-17)22-9(13,14)15)2-4(8(10,11)12)3-6(7)19(20)21;2-1(3,4)8(5,6)7/h2-3H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBXUUFDNWKHBJBN-UHFFFAOYSA-M
MW480.22 g/mol
LogP1.79
Rot. Bonds2

About 3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate

3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate (PubChem CID 155788483) has the molecular formula C10H5F9N4O6S and a molecular weight of 480.22 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate
PubChem CID155788483
Molecular FormulaC10H5F9N4O6S
Molecular Weight480.22 g/mol
Exact Mass479.98
IUPAC Name3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate
SMILESC[n+]1nn(OC(F)(F)F)c2cc(C(F)(F)F)cc([N+](=O)[O-])c21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H5F6N4O3.CHF3O3S/c1-17-7-5(18(16-17)22-9(13,14)15)2-4(8(10,11)12)3-6(7)19(20)21;2-1(3,4)8(5,6)7/h2-3H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBXUUFDNWKHBJBN-UHFFFAOYSA-M
XLogP1.79
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.22
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3,6-dimethyl-4-nitro-1-(trifluoromethoxy)benzotriazol-3-ium;methane;6-methyl-4-nitro-1-(trifluoromethoxy)benzotriazole
CID 159620012
2-[chloro(difluoro)methyl]-1-methoxy-4-nitro-6-(trifluoromethyl)benzimidazole
CID 22908770
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid
CID 154163490
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine
CID 71370897
(3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine
CID 7313016
methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
CID 134645801
(3R,5R)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine
CID 7313018
propan-2-yl 4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)benzimidazole-1-carboxylate
CID 22908755
1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171016234

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate (CID 155788483) is 3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate is C[n+]1nn(OC(F)(F)F)c2cc(C(F)(F)F)cc([N+](=O)[O-])c21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate?
The InChIKey is BXUUFDNWKHBJBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5F6N4O3.CHF3O3S/c1-17-7-5(18(16-17)22-9(13,14)15)2-4(8(10,11)12)3-6(7)19(20)21;2-1(3,4)8(5,6)7/h2-3H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate?
3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate has a molecular weight of 480.22 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)benzotriazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 155788483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).