N-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole

C20H16ClF4N9O8 — CID 158778640

IUPACN-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole
SMILESCC(C)(C)Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nc(C(F)F)[nH]c12.O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(C(F)F)[nH]c2c1Cl
InChIInChI=1S/C12H13F2N5O4.C8H3ClF2N4O4/c1-12(2,3)17-8-6(19(22)23)4-5(18(20)21)7-9(8)16-11(15-7)10(13)14;9-4-2(14(16)17)1-3(15(18)19)5-6(4)13-8(12-5)7(10)11/h4,10,17H,1-3H3,(H,15,16);1,7H,(H,12,13)
InChIKeyIQUCUKROOKBMSR-UHFFFAOYSA-N
MW621.85 g/mol
LogP6.50
Rot. Bonds7

About N-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole

N-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole (PubChem CID 158778640) has the molecular formula C20H16ClF4N9O8 and a molecular weight of 621.85 g/mol. Its IUPAC name is N-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole.

Molecular Properties

Compound NameN-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole
PubChem CID158778640
Molecular FormulaC20H16ClF4N9O8
Molecular Weight621.85 g/mol
Exact Mass621.07
IUPAC NameN-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole
SMILESCC(C)(C)Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nc(C(F)F)[nH]c12.O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(C(F)F)[nH]c2c1Cl
InChIInChI=1S/C12H13F2N5O4.C8H3ClF2N4O4/c1-12(2,3)17-8-6(19(22)23)4-5(18(20)21)7-9(8)16-11(15-7)10(13)14;9-4-2(14(16)17)1-3(15(18)19)5-6(4)13-8(12-5)7(10)11/h4,10,17H,1-3H3,(H,15,16);1,7H,(H,12,13)
InChIKeyIQUCUKROOKBMSR-UHFFFAOYSA-N
XLogP6.50
TPSA241.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.85
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Benzimidazole, 6-chloro-4-nitro-2-(trifluoromethyl)-
CID 19341
Benzimidazole, 4-chloro-6-nitro-2-(trifluoromethyl)-
CID 20213
Benzimidazole, 4,5-dichloro-6-nitro-2-(trifluoromethyl)-
CID 23095
Benzimidazole, 4,6-dichloro-5-nitro-2-(trifluoromethyl)-
CID 23096
Benzimidazole, 5-chloro-4-nitro-2-(trifluoromethyl)-
CID 40921
Benzimidazole, 4-chloro-7-nitro-2-(trifluoromethyl)-
CID 135481888
Benzimidazole, 5-chloro-6-nitro-2-(trifluoromethyl)-
CID 135526805
5-N-(3-chloro-5-fluorophenyl)-4-nitro-1H-benzimidazole-2,5-diamine
CID 71575657
1H-Benzimidazole, 2,2'-(1,4-butanediyl)bis[5-nitro-
CID 605460
6-Chloro-2-methyl-5-nitro-1H-benzimidazole
CID 135753507
5-chloro-2-ethyl-6-nitro-1H-benzimidazole
CID 136070967
6-chloro-4-nitro-2-(1,1,2,2-tetrafluoroethyl)-1H-benzimidazole
CID 20477005

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole?
The IUPAC name of N-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole (CID 158778640) is N-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole.
What is the SMILES notation for N-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole?
The canonical SMILES for N-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole is CC(C)(C)Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nc(C(F)F)[nH]c12.O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(C(F)F)[nH]c2c1Cl.
What is the InChIKey of N-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole?
The InChIKey is IQUCUKROOKBMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O4.C8H3ClF2N4O4/c1-12(2,3)17-8-6(19(22)23)4-5(18(20)21)7-9(8)16-11(15-7)10(13)14;9-4-2(14(16)17)1-3(15(18)19)5-6(4)13-8(12-5)7(10)11/h4,10,17H,1-3H3,(H,15,16);1,7H,(H,12,13).
What are the key properties of N-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole?
N-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole has a molecular weight of 621.85 g/mol, XLogP of 6.50, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(difluoromethyl)-5,7-dinitro-3H-benzimidazol-4-amine;7-chloro-2-(difluoromethyl)-4,6-dinitro-1H-benzimidazole is sourced from PubChem (CID 158778640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).