6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole

C14H16ClF3N2 — CID 163889838

IUPAC6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole
SMILESCC(C)C(C)c1nc2c([nH]1)C1C(Cl)C1C(C(F)(F)F)=C2
InChIInChI=1S/C14H16ClF3N2/c1-5(2)6(3)13-19-8-4-7(14(16,17)18)9-10(11(9)15)12(8)20-13/h4-6,9-11H,1-3H3,(H,19,20)
InChIKeyQAPPTJUBSRLWAC-UHFFFAOYSA-N
MW304.74 g/mol
LogP4.45
Rot. Bonds2

About 6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole

6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole (PubChem CID 163889838) has the molecular formula C14H16ClF3N2 and a molecular weight of 304.74 g/mol. Its IUPAC name is 6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole
PubChem CID163889838
Molecular FormulaC14H16ClF3N2
Molecular Weight304.74 g/mol
Exact Mass304.10
IUPAC Name6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole
SMILESCC(C)C(C)c1nc2c([nH]1)C1C(Cl)C1C(C(F)(F)F)=C2
InChIInChI=1S/C14H16ClF3N2/c1-5(2)6(3)13-19-8-4-7(14(16,17)18)9-10(11(9)15)12(8)20-13/h4-6,9-11H,1-3H3,(H,19,20)
InChIKeyQAPPTJUBSRLWAC-UHFFFAOYSA-N
XLogP4.45
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole?
The IUPAC name of 6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole (CID 163889838) is 6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole.
What is the SMILES notation for 6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole?
The canonical SMILES for 6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole is CC(C)C(C)c1nc2c([nH]1)C1C(Cl)C1C(C(F)(F)F)=C2.
What is the InChIKey of 6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole?
The InChIKey is QAPPTJUBSRLWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2/c1-5(2)6(3)13-19-8-4-7(14(16,17)18)9-10(11(9)15)12(8)20-13/h4-6,9-11H,1-3H3,(H,19,20).
What are the key properties of 6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole?
6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole has a molecular weight of 304.74 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-methylbutan-2-yl)-5-(trifluoromethyl)-1,5a,6,6a-tetrahydrocyclopropa[e]benzimidazole is sourced from PubChem (CID 163889838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).