1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione

C19H18F5N2O3+ — CID 155104108

IUPAC1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione
SMILESCc1n(CCOC(F)F)c2c([n+]1CCCC(F)(F)F)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18F5N2O3/c1-11-25(8-4-7-19(22,23)24)14-15(26(11)9-10-29-18(20)21)17(28)13-6-3-2-5-12(13)16(14)27/h2-3,5-6,18H,4,7-10H2,1H3/q+1
InChIKeyNCINRAQRAQUZFM-UHFFFAOYSA-N
MW417.35 g/mol
LogP3.44
Rot. Bonds7

About 1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione

1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione (PubChem CID 155104108) has the molecular formula C19H18F5N2O3+ and a molecular weight of 417.35 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione
PubChem CID155104108
Molecular FormulaC19H18F5N2O3+
Molecular Weight417.35 g/mol
Exact Mass417.12
IUPAC Name1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione
SMILESCc1n(CCOC(F)F)c2c([n+]1CCCC(F)(F)F)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18F5N2O3/c1-11-25(8-4-7-19(22,23)24)14-15(26(11)9-10-29-18(20)21)17(28)13-6-3-2-5-12(13)16(14)27/h2-3,5-6,18H,4,7-10H2,1H3/q+1
InChIKeyNCINRAQRAQUZFM-UHFFFAOYSA-N
XLogP3.44
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione?
The IUPAC name of 1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione (CID 155104108) is 1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione.
What is the SMILES notation for 1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione?
The canonical SMILES for 1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione is Cc1n(CCOC(F)F)c2c([n+]1CCCC(F)(F)F)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione?
The InChIKey is NCINRAQRAQUZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N2O3/c1-11-25(8-4-7-19(22,23)24)14-15(26(11)9-10-29-18(20)21)17(28)13-6-3-2-5-12(13)16(14)27/h2-3,5-6,18H,4,7-10H2,1H3/q+1.
What are the key properties of 1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione?
1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione has a molecular weight of 417.35 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)ethyl]-2-methyl-3-(4,4,4-trifluorobutyl)benzo[f]benzimidazol-3-ium-4,9-dione is sourced from PubChem (CID 155104108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).