(4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate)

C23H15BrF6N4O4-2 — CID 117074715

IUPAC(4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate)
SMILESNC(c1ccc(Br)cc1)c1nc2ccc(-c3ccncc3)cc2[nH]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H15BrN4.2C2HF3O2/c20-15-4-1-13(2-5-15)18(21)19-23-16-6-3-14(11-17(16)24-19)12-7-9-22-10-8-12;2*3-2(4,5)1(6)7/h1-11,18H,21H2,(H,23,24);2*(H,6,7)/p-2
InChIKeyNRZWKWJRUTYHQB-UHFFFAOYSA-L
MW605.29 g/mol
LogP3.03
Rot. Bonds3

About (4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate)

(4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate) (PubChem CID 117074715) has the molecular formula C23H15BrF6N4O4-2 and a molecular weight of 605.29 g/mol. Its IUPAC name is (4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name(4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate)
PubChem CID117074715
Molecular FormulaC23H15BrF6N4O4-2
Molecular Weight605.29 g/mol
Exact Mass604.02
IUPAC Name(4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate)
SMILESNC(c1ccc(Br)cc1)c1nc2ccc(-c3ccncc3)cc2[nH]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H15BrN4.2C2HF3O2/c20-15-4-1-13(2-5-15)18(21)19-23-16-6-3-14(11-17(16)24-19)12-7-9-22-10-8-12;2*3-2(4,5)1(6)7/h1-11,18H,21H2,(H,23,24);2*(H,6,7)/p-2
InChIKeyNRZWKWJRUTYHQB-UHFFFAOYSA-L
XLogP3.03
TPSA147.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.29
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate)?
The IUPAC name of (4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate) (CID 117074715) is (4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for (4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for (4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate) is NC(c1ccc(Br)cc1)c1nc2ccc(-c3ccncc3)cc2[nH]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of (4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate)?
The InChIKey is NRZWKWJRUTYHQB-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H15BrN4.2C2HF3O2/c20-15-4-1-13(2-5-15)18(21)19-23-16-6-3-14(11-17(16)24-19)12-7-9-22-10-8-12;2*3-2(4,5)1(6)7/h1-11,18H,21H2,(H,23,24);2*(H,6,7)/p-2.
What are the key properties of (4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate)?
(4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate) has a molecular weight of 605.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(6-pyridin-4-yl-1H-benzimidazol-2-yl)methanamine;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 117074715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).