2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid

C14H9F6N3O4 — CID 88809621

IUPAC2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid
SMILESCC#CCC1(C(F)(F)F)Nc2c(cc(C(F)(F)F)cc2[N+](=O)[O-])N1C(=O)O
InChIInChI=1S/C14H9F6N3O4/c1-2-3-4-12(14(18,19)20)21-10-8(22(12)11(24)25)5-7(13(15,16)17)6-9(10)23(26)27/h5-6,21H,4H2,1H3,(H,24,25)
InChIKeyOHRPTBWWYDYJHB-UHFFFAOYSA-N
MW397.23 g/mol
LogP4.20
Rot. Bonds2

About 2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid

2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid (PubChem CID 88809621) has the molecular formula C14H9F6N3O4 and a molecular weight of 397.23 g/mol. Its IUPAC name is 2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid
PubChem CID88809621
Molecular FormulaC14H9F6N3O4
Molecular Weight397.23 g/mol
Exact Mass397.05
IUPAC Name2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid
SMILESCC#CCC1(C(F)(F)F)Nc2c(cc(C(F)(F)F)cc2[N+](=O)[O-])N1C(=O)O
InChIInChI=1S/C14H9F6N3O4/c1-2-3-4-12(14(18,19)20)21-10-8(22(12)11(24)25)5-7(13(15,16)17)6-9(10)23(26)27/h5-6,21H,4H2,1H3,(H,24,25)
InChIKeyOHRPTBWWYDYJHB-UHFFFAOYSA-N
XLogP4.20
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid?
The IUPAC name of 2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid (CID 88809621) is 2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid.
What is the SMILES notation for 2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid?
The canonical SMILES for 2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid is CC#CCC1(C(F)(F)F)Nc2c(cc(C(F)(F)F)cc2[N+](=O)[O-])N1C(=O)O.
What is the InChIKey of 2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid?
The InChIKey is OHRPTBWWYDYJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N3O4/c1-2-3-4-12(14(18,19)20)21-10-8(22(12)11(24)25)5-7(13(15,16)17)6-9(10)23(26)27/h5-6,21H,4H2,1H3,(H,24,25).
What are the key properties of 2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid?
2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid has a molecular weight of 397.23 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-4-nitro-2,6-bis(trifluoromethyl)-3H-benzimidazole-1-carboxylic acid is sourced from PubChem (CID 88809621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).