1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride

C14H15Cl3FN3 — CID 76853822

IUPAC1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1ccc2c(c1)ncn2Cc1ccc(F)cc1
InChIInChI=1S/C14H12FN3.3ClH/c15-11-3-1-10(2-4-11)8-18-9-17-13-7-12(16)5-6-14(13)18;;;/h1-7,9H,8,16H2;3*1H
InChIKeyZVVLKWBWIIDBLL-UHFFFAOYSA-N
MW350.65 g/mol
LogP4.07
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride

1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride (PubChem CID 76853822) has the molecular formula C14H15Cl3FN3 and a molecular weight of 350.65 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride
PubChem CID76853822
Molecular FormulaC14H15Cl3FN3
Molecular Weight350.65 g/mol
Exact Mass349.03
IUPAC Name1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride
SMILESCl.Cl.Cl.Nc1ccc2c(c1)ncn2Cc1ccc(F)cc1
InChIInChI=1S/C14H12FN3.3ClH/c15-11-3-1-10(2-4-11)8-18-9-17-13-7-12(16)5-6-14(13)18;;;/h1-7,9H,8,16H2;3*1H
InChIKeyZVVLKWBWIIDBLL-UHFFFAOYSA-N
XLogP4.07
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.65
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride?
The IUPAC name of 1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride (CID 76853822) is 1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride is Cl.Cl.Cl.Nc1ccc2c(c1)ncn2Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride?
The InChIKey is ZVVLKWBWIIDBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3.3ClH/c15-11-3-1-10(2-4-11)8-18-9-17-13-7-12(16)5-6-14(13)18;;;/h1-7,9H,8,16H2;3*1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride?
1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride has a molecular weight of 350.65 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]benzimidazol-5-amine;trihydrochloride is sourced from PubChem (CID 76853822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).