2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride

C8H8Cl2F3N3 — CID 6431732

IUPAC2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride
SMILESCl.Cl.Nc1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C8H6F3N3.2ClH/c9-8(10,11)7-13-5-2-1-4(12)3-6(5)14-7;;/h1-3H,12H2,(H,13,14);2*1H
InChIKeyWOKBVPHBAKYPDH-UHFFFAOYSA-N
MW274.07 g/mol
LogP3.01
Rot. Bonds

About 2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride

2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride (PubChem CID 6431732) has the molecular formula C8H8Cl2F3N3 and a molecular weight of 274.07 g/mol. Its IUPAC name is 2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride.

Molecular Properties

Compound Name2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride
PubChem CID6431732
Molecular FormulaC8H8Cl2F3N3
Molecular Weight274.07 g/mol
Exact Mass273.00
IUPAC Name2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride
SMILESCl.Cl.Nc1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C8H6F3N3.2ClH/c9-8(10,11)7-13-5-2-1-4(12)3-6(5)14-7;;/h1-3H,12H2,(H,13,14);2*1H
InChIKeyWOKBVPHBAKYPDH-UHFFFAOYSA-N
XLogP3.01
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride?
The IUPAC name of 2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride (CID 6431732) is 2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride.
What is the SMILES notation for 2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride?
The canonical SMILES for 2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride is Cl.Cl.Nc1ccc2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of 2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride?
The InChIKey is WOKBVPHBAKYPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3.2ClH/c9-8(10,11)7-13-5-2-1-4(12)3-6(5)14-7;;/h1-3H,12H2,(H,13,14);2*1H.
What are the key properties of 2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride?
2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride has a molecular weight of 274.07 g/mol, XLogP of 3.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-3H-benzimidazol-5-amine;dihydrochloride is sourced from PubChem (CID 6431732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).