molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline

C14H12F3N3 — CID 161338412

IUPACmolecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
SMILESNc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1.[H][H]
InChIInChI=1S/C14H10F3N3.H2/c15-14(16,17)9-3-6-11-12(7-9)20-13(19-11)8-1-4-10(18)5-2-8;/h1-7H,18H2,(H,19,20);1H
InChIKeyVMIQVKYMKXRDFA-UHFFFAOYSA-N
MW279.26 g/mol
LogP4.08
Rot. Bonds1

About molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline

molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline (PubChem CID 161338412) has the molecular formula C14H12F3N3 and a molecular weight of 279.26 g/mol. Its IUPAC name is molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline.

Molecular Properties

Compound Namemolecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
PubChem CID161338412
Molecular FormulaC14H12F3N3
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Namemolecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
SMILESNc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1.[H][H]
InChIInChI=1S/C14H10F3N3.H2/c15-14(16,17)9-3-6-11-12(7-9)20-13(19-11)8-1-4-10(18)5-2-8;/h1-7H,18H2,(H,19,20);1H
InChIKeyVMIQVKYMKXRDFA-UHFFFAOYSA-N
XLogP4.08
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 54.08
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 molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline?
The IUPAC name of molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline (CID 161338412) is molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline.
What is the SMILES notation for molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline?
The canonical SMILES for molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline is Nc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1.[H][H].
What is the InChIKey of molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline?
The InChIKey is VMIQVKYMKXRDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3.H2/c15-14(16,17)9-3-6-11-12(7-9)20-13(19-11)8-1-4-10(18)5-2-8;/h1-7H,18H2,(H,19,20);1H.
What are the key properties of molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline?
molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline has a molecular weight of 279.26 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline is sourced from PubChem (CID 161338412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).