6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide

C14H17BrClF3N2 — CID 173344517

IUPAC6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide
SMILESBr.C=CCN1c2cc(C(F)(F)F)c(Cl)cc2N(CC)C1C
InChIInChI=1S/C14H16ClF3N2.BrH/c1-4-6-20-9(3)19(5-2)13-8-11(15)10(7-12(13)20)14(16,17)18;/h4,7-9H,1,5-6H2,2-3H3;1H
InChIKeyNRBVVAQPIUXJNY-UHFFFAOYSA-N
MW385.66 g/mol
LogP5.11
Rot. Bonds3

About 6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide

6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide (PubChem CID 173344517) has the molecular formula C14H17BrClF3N2 and a molecular weight of 385.66 g/mol. Its IUPAC name is 6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide.

Molecular Properties

Compound Name6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide
PubChem CID173344517
Molecular FormulaC14H17BrClF3N2
Molecular Weight385.66 g/mol
Exact Mass384.02
IUPAC Name6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide
SMILESBr.C=CCN1c2cc(C(F)(F)F)c(Cl)cc2N(CC)C1C
InChIInChI=1S/C14H16ClF3N2.BrH/c1-4-6-20-9(3)19(5-2)13-8-11(15)10(7-12(13)20)14(16,17)18;/h4,7-9H,1,5-6H2,2-3H3;1H
InChIKeyNRBVVAQPIUXJNY-UHFFFAOYSA-N
XLogP5.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.66
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide?
The IUPAC name of 6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide (CID 173344517) is 6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide.
What is the SMILES notation for 6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide?
The canonical SMILES for 6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide is Br.C=CCN1c2cc(C(F)(F)F)c(Cl)cc2N(CC)C1C.
What is the InChIKey of 6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide?
The InChIKey is NRBVVAQPIUXJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2.BrH/c1-4-6-20-9(3)19(5-2)13-8-11(15)10(7-12(13)20)14(16,17)18;/h4,7-9H,1,5-6H2,2-3H3;1H.
What are the key properties of 6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide?
6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide has a molecular weight of 385.66 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethyl)-2H-benzimidazole;hydrobromide is sourced from PubChem (CID 173344517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).