N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine

C22H21FN4O — CID 11337855

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C22H21FN4O/c1-22(2,3)15-7-4-5-9-19(15)28-20-17(8-6-12-24-20)26-21-25-16-11-10-14(23)13-18(16)27-21/h4-13H,1-3H3,(H2,25,26,27)
InChIKeyHTENMJPRWBZJPJ-UHFFFAOYSA-N
MW376.44 g/mol
LogP5.93
Rot. Bonds4

About N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine (PubChem CID 11337855) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine
PubChem CID11337855
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C22H21FN4O/c1-22(2,3)15-7-4-5-9-19(15)28-20-17(8-6-12-24-20)26-21-25-16-11-10-14(23)13-18(16)27-21/h4-13H,1-3H3,(H2,25,26,27)
InChIKeyHTENMJPRWBZJPJ-UHFFFAOYSA-N
XLogP5.93
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine (CID 11337855) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2ccc(F)cc2[nH]1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine?
The InChIKey is HTENMJPRWBZJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-22(2,3)15-7-4-5-9-19(15)28-20-17(8-6-12-24-20)26-21-25-16-11-10-14(23)13-18(16)27-21/h4-13H,1-3H3,(H2,25,26,27).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine has a molecular weight of 376.44 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine is sourced from PubChem (CID 11337855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).