[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate

C17H14F2N4O4 — CID 32754739

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F2N4O4/c1-20-11-7-6-10(8-14(11)23(25)26)16(24)27-9-15-21-12-4-2-3-5-13(12)22(15)17(18)19/h2-8,17,20H,9H2,1H3
InChIKeyHJXIPAKVDHDIQM-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.74
Rot. Bonds6

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate (PubChem CID 32754739) has the molecular formula C17H14F2N4O4 and a molecular weight of 376.32 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate
PubChem CID32754739
Molecular FormulaC17H14F2N4O4
Molecular Weight376.32 g/mol
Exact Mass376.10
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F2N4O4/c1-20-11-7-6-10(8-14(11)23(25)26)16(24)27-9-15-21-12-4-2-3-5-13(12)22(15)17(18)19/h2-8,17,20H,9H2,1H3
InChIKeyHJXIPAKVDHDIQM-UHFFFAOYSA-N
XLogP3.74
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate (CID 32754739) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate?
The InChIKey is HJXIPAKVDHDIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O4/c1-20-11-7-6-10(8-14(11)23(25)26)16(24)27-9-15-21-12-4-2-3-5-13(12)22(15)17(18)19/h2-8,17,20H,9H2,1H3.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate has a molecular weight of 376.32 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 32754739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).