N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine

C11H11ClF2N4O2 — CID 107489987

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(N(CCCl)CC(F)F)[nH]c2c1
InChIInChI=1S/C11H11ClF2N4O2/c12-3-4-17(6-10(13)14)11-15-8-2-1-7(18(19)20)5-9(8)16-11/h1-2,5,10H,3-4,6H2,(H,15,16)
InChIKeyDSQZYJHPUVVXFN-UHFFFAOYSA-N
MW304.68 g/mol
LogP2.78
Rot. Bonds6

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine (PubChem CID 107489987) has the molecular formula C11H11ClF2N4O2 and a molecular weight of 304.68 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine
PubChem CID107489987
Molecular FormulaC11H11ClF2N4O2
Molecular Weight304.68 g/mol
Exact Mass304.05
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(N(CCCl)CC(F)F)[nH]c2c1
InChIInChI=1S/C11H11ClF2N4O2/c12-3-4-17(6-10(13)14)11-15-8-2-1-7(18(19)20)5-9(8)16-11/h1-2,5,10H,3-4,6H2,(H,15,16)
InChIKeyDSQZYJHPUVVXFN-UHFFFAOYSA-N
XLogP2.78
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.68
LogP ≤ 52.78
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-(3-chloropropyl)-N-cyclobutyl-6-nitro-1H-benzimidazol-2-amine
CID 102871397
N-(2-bromoethyl)-6-nitro-N-(2,2,2-trifluoroethyl)-1H-benzimidazol-2-amine
CID 107490326
1-cyclopropyl-N-methyl-N-(6-nitro-1H-benzimidazol-2-yl)ethane-1,2-diamine
CID 116653414
2-chloro-6-nitro-1H-benzimidazole;ethane
CID 144800712
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
CID 145237934
CID 145237934
2-(iodomethyl)-6-nitro-1H-benzimidazole
CID 119085279
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-6-nitro-1H-benzimidazol-2-amine
CID 166234682
N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164612
2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole
CID 162360652

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine (CID 107489987) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine is O=[N+]([O-])c1ccc2nc(N(CCCl)CC(F)F)[nH]c2c1.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine?
The InChIKey is DSQZYJHPUVVXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N4O2/c12-3-4-17(6-10(13)14)11-15-8-2-1-7(18(19)20)5-9(8)16-11/h1-2,5,10H,3-4,6H2,(H,15,16).
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine has a molecular weight of 304.68 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-6-nitro-1H-benzimidazol-2-amine is sourced from PubChem (CID 107489987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).