N-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine

C11H10BrF3N4O2 — CID 107490326

IUPACN-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(N(CCBr)CC(F)(F)F)[nH]c2c1
InChIInChI=1S/C11H10BrF3N4O2/c12-3-4-18(6-11(13,14)15)10-16-8-2-1-7(19(20)21)5-9(8)17-10/h1-2,5H,3-4,6H2,(H,16,17)
InChIKeyRCMUJKUNYOLCDN-UHFFFAOYSA-N
MW367.13 g/mol
LogP3.23
Rot. Bonds5

About N-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine

N-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine (PubChem CID 107490326) has the molecular formula C11H10BrF3N4O2 and a molecular weight of 367.13 g/mol. Its IUPAC name is N-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine
PubChem CID107490326
Molecular FormulaC11H10BrF3N4O2
Molecular Weight367.13 g/mol
Exact Mass365.99
IUPAC NameN-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(N(CCBr)CC(F)(F)F)[nH]c2c1
InChIInChI=1S/C11H10BrF3N4O2/c12-3-4-18(6-11(13,14)15)10-16-8-2-1-7(19(20)21)5-9(8)17-10/h1-2,5H,3-4,6H2,(H,16,17)
InChIKeyRCMUJKUNYOLCDN-UHFFFAOYSA-N
XLogP3.23
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.13
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine
CID 107489987
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-chloro-6-nitro-1H-benzimidazole;ethane
CID 144800712
N-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine
CID 102871397
2-(iodomethyl)-6-nitro-1H-benzimidazole
CID 119085279
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
CID 145237934
CID 145237934
N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164612
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine
CID 116653414
2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
CID 151890532
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine
CID 166234682

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine (CID 107490326) is N-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine is O=[N+]([O-])c1ccc2nc(N(CCBr)CC(F)(F)F)[nH]c2c1.
What is the InChIKey of N-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine?
The InChIKey is RCMUJKUNYOLCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N4O2/c12-3-4-18(6-11(13,14)15)10-16-8-2-1-7(19(20)21)5-9(8)17-10/h1-2,5H,3-4,6H2,(H,16,17).
What are the key properties of N-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine?
N-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine has a molecular weight of 367.13 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 107490326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).