2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole

C30H28F11N9O8S — CID 161141028

IUPAC2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole
SMILESNc1ccc2c(cnn2CC(F)F)c1.O=S(=O)(OCC(F)F)C(F)(F)F.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2CC(F)F)c1.OCC(F)F
InChIInChI=1S/C9H7F2N3O2.C9H9F2N3.C7H5N3O2.C3H3F5O3S.C2H4F2O/c10-9(11)5-13-8-2-1-7(14(15)16)3-6(8)4-12-13;10-9(11)5-14-8-2-1-7(12)3-6(8)4-13-14;11-10(12)6-1-2-7-5(3-6)4-8-9-7;4-2(5)1-11-12(9,10)3(6,7)8;3-2(4)1-5/h1-4,9H,5H2;1-4,9H,5,12H2;1-4H,(H,8,9);2H,1H2;2,5H,1H2
InChIKeyUNLGGMQJLJRHSL-UHFFFAOYSA-N
MW883.65 g/mol
LogP6.93
Rot. Bonds10

About 2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole

2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole (PubChem CID 161141028) has the molecular formula C30H28F11N9O8S and a molecular weight of 883.65 g/mol. Its IUPAC name is 2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole.

Molecular Properties

Compound Name2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole
PubChem CID161141028
Molecular FormulaC30H28F11N9O8S
Molecular Weight883.65 g/mol
Exact Mass883.16
IUPAC Name2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole
SMILESNc1ccc2c(cnn2CC(F)F)c1.O=S(=O)(OCC(F)F)C(F)(F)F.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2CC(F)F)c1.OCC(F)F
InChIInChI=1S/C9H7F2N3O2.C9H9F2N3.C7H5N3O2.C3H3F5O3S.C2H4F2O/c10-9(11)5-13-8-2-1-7(14(15)16)3-6(8)4-12-13;10-9(11)5-14-8-2-1-7(12)3-6(8)4-13-14;11-10(12)6-1-2-7-5(3-6)4-8-9-7;4-2(5)1-11-12(9,10)3(6,7)8;3-2(4)1-5/h1-4,9H,5H2;1-4,9H,5,12H2;1-4H,(H,8,9);2H,1H2;2,5H,1H2
InChIKeyUNLGGMQJLJRHSL-UHFFFAOYSA-N
XLogP6.93
TPSA240.22 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.65
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 88334786
1-ethyl-3-fluorobenzene;1-[(3-fluorophenyl)methyl]indazol-5-amine;1-[(3-fluorophenyl)methyl]-5-nitroindazole;5-nitro-1H-indazole
CID 157270317
3-ethyl-1-(2-methoxyethyl)indazol-5-amine;3-ethyl-1-(2-methoxyethyl)-5-nitroindazole;3-ethyl-5-nitro-2H-indazole
CID 157436347
3-fluoro-1-methylindazol-5-amine;3-fluoro-1-methyl-5-nitroindazole;3-fluoro-5-nitro-2H-indazole;5-nitro-1H-indazole
CID 157619127
3-fluoro-1-(2-fluoroethyl)indazol-4-amine;3-fluoro-1-(2-fluoroethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole
CID 157622776
6-fluoro-1-(2-methoxyethyl)indazol-4-amine;6-fluoro-1-(2-methoxyethyl)-4-nitroindazole;6-fluoro-4-nitro-1H-indazole
CID 158022526
bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole
CID 158121214
1-ethyl-3-fluoroindazol-5-amine;1-ethyl-3-fluoro-5-nitroindazole;3-fluoro-5-nitro-2H-indazole
CID 158242210
1-(2-methoxyethyl)-3-methylindazol-5-amine;1-(2-methoxyethyl)-3-methyl-5-nitroindazole;3-methyl-5-nitro-2H-indazole
CID 158522525
1-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 158674286
3-fluoro-1-(2-methoxyethyl)indazol-4-amine;3-fluoro-1-(2-methoxyethyl)-4-nitroindazole;3-fluoro-4-nitro-2H-indazole;4-nitro-1H-indazole
CID 158838431
1-(2-fluoroethyl)indazol-5-amine;1-(2-fluoroethyl)-5-nitroindazole;5-nitro-1H-indazole
CID 158920290

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole?
The IUPAC name of 2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole (CID 161141028) is 2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole.
What is the SMILES notation for 2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole?
The canonical SMILES for 2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole is Nc1ccc2c(cnn2CC(F)F)c1.O=S(=O)(OCC(F)F)C(F)(F)F.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2CC(F)F)c1.OCC(F)F.
What is the InChIKey of 2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole?
The InChIKey is UNLGGMQJLJRHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O2.C9H9F2N3.C7H5N3O2.C3H3F5O3S.C2H4F2O/c10-9(11)5-13-8-2-1-7(14(15)16)3-6(8)4-12-13;10-9(11)5-14-8-2-1-7(12)3-6(8)4-13-14;11-10(12)6-1-2-7-5(3-6)4-8-9-7;4-2(5)1-11-12(9,10)3(6,7)8;3-2(4)1-5/h1-4,9H,5H2;1-4,9H,5,12H2;1-4H,(H,8,9);2H,1H2;2,5H,1H2.
What are the key properties of 2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole?
2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole has a molecular weight of 883.65 g/mol, XLogP of 6.93, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethanol;1-(2,2-difluoroethyl)indazol-5-amine;1-(2,2-difluoroethyl)-5-nitroindazole;2,2-difluoroethyl trifluoromethanesulfonate;5-nitro-1H-indazole is sourced from PubChem (CID 161141028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).