2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide

C21H17Cl2F5N4O2 — CID 87424685

IUPAC2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c(c(C(=O)NCC(F)(F)C(F)(F)F)cc3[nH]c(Nc4c(Cl)cccc4Cl)nc23)O1
InChIInChI=1S/C21H17Cl2F5N4O2/c1-19(2)7-10-14-13(30-18(31-14)32-15-11(22)4-3-5-12(15)23)6-9(16(10)34-19)17(33)29-8-20(24,25)21(26,27)28/h3-6H,7-8H2,1-2H3,(H,29,33)(H2,30,31,32)
InChIKeyNBINGOWAMJDHKN-UHFFFAOYSA-N
MW523.29 g/mol
LogP6.25
Rot. Bonds5

About 2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide

2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 87424685) has the molecular formula C21H17Cl2F5N4O2 and a molecular weight of 523.29 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID87424685
Molecular FormulaC21H17Cl2F5N4O2
Molecular Weight523.29 g/mol
Exact Mass522.06
IUPAC Name2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c(c(C(=O)NCC(F)(F)C(F)(F)F)cc3[nH]c(Nc4c(Cl)cccc4Cl)nc23)O1
InChIInChI=1S/C21H17Cl2F5N4O2/c1-19(2)7-10-14-13(30-18(31-14)32-15-11(22)4-3-5-12(15)23)6-9(16(10)34-19)17(33)29-8-20(24,25)21(26,27)28/h3-6H,7-8H2,1-2H3,(H,29,33)(H2,30,31,32)
InChIKeyNBINGOWAMJDHKN-UHFFFAOYSA-N
XLogP6.25
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.29
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 87424685) is 2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is CC1(C)Cc2c(c(C(=O)NCC(F)(F)C(F)(F)F)cc3[nH]c(Nc4c(Cl)cccc4Cl)nc23)O1.
What is the InChIKey of 2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is NBINGOWAMJDHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F5N4O2/c1-19(2)7-10-14-13(30-18(31-14)32-15-11(22)4-3-5-12(15)23)6-9(16(10)34-19)17(33)29-8-20(24,25)21(26,27)28/h3-6H,7-8H2,1-2H3,(H,29,33)(H2,30,31,32).
What are the key properties of 2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 523.29 g/mol, XLogP of 6.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 87424685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).