[2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate

C16H7ClF5N3O5 — CID 22908740

IUPAC[2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate
SMILESO=C(Oc1ccccc1)On1c(C(F)(F)Cl)nc2c([N+](=O)[O-])cc(C(F)(F)F)cc21
InChIInChI=1S/C16H7ClF5N3O5/c17-15(18,19)13-23-12-10(6-8(16(20,21)22)7-11(12)25(27)28)24(13)30-14(26)29-9-4-2-1-3-5-9/h1-7H
InChIKeyHFPPAOPFRGQWTD-UHFFFAOYSA-N
MW451.69 g/mol
LogP4.88
Rot. Bonds4

About [2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate

[2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate (PubChem CID 22908740) has the molecular formula C16H7ClF5N3O5 and a molecular weight of 451.69 g/mol. Its IUPAC name is [2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate.

Molecular Properties

Compound Name[2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate
PubChem CID22908740
Molecular FormulaC16H7ClF5N3O5
Molecular Weight451.69 g/mol
Exact Mass451.00
IUPAC Name[2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate
SMILESO=C(Oc1ccccc1)On1c(C(F)(F)Cl)nc2c([N+](=O)[O-])cc(C(F)(F)F)cc21
InChIInChI=1S/C16H7ClF5N3O5/c17-15(18,19)13-23-12-10(6-8(16(20,21)22)7-11(12)25(27)28)24(13)30-14(26)29-9-4-2-1-3-5-9/h1-7H
InChIKeyHFPPAOPFRGQWTD-UHFFFAOYSA-N
XLogP4.88
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.69
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate?
The IUPAC name of [2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate (CID 22908740) is [2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate.
What is the SMILES notation for [2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate?
The canonical SMILES for [2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate is O=C(Oc1ccccc1)On1c(C(F)(F)Cl)nc2c([N+](=O)[O-])cc(C(F)(F)F)cc21.
What is the InChIKey of [2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate?
The InChIKey is HFPPAOPFRGQWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF5N3O5/c17-15(18,19)13-23-12-10(6-8(16(20,21)22)7-11(12)25(27)28)24(13)30-14(26)29-9-4-2-1-3-5-9/h1-7H.
What are the key properties of [2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate?
[2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate has a molecular weight of 451.69 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[chloro(difluoro)methyl]-4-nitro-6-(trifluoromethyl)benzimidazol-1-yl] phenyl carbonate is sourced from PubChem (CID 22908740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).