1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine

C12H15F2N3 — CID 112556492

IUPAC1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nc2c(F)c(F)ccc2[nH]1
InChIInChI=1S/C12H15F2N3/c1-6(2)5-8(15)12-16-9-4-3-7(13)10(14)11(9)17-12/h3-4,6,8H,5,15H2,1-2H3,(H,16,17)
InChIKeyXEHKCIXTFUJQDV-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.89
Rot. Bonds3

About 1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine

1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine (PubChem CID 112556492) has the molecular formula C12H15F2N3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine
PubChem CID112556492
Molecular FormulaC12H15F2N3
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nc2c(F)c(F)ccc2[nH]1
InChIInChI=1S/C12H15F2N3/c1-6(2)5-8(15)12-16-9-4-3-7(13)10(14)11(9)17-12/h3-4,6,8H,5,15H2,1-2H3,(H,16,17)
InChIKeyXEHKCIXTFUJQDV-UHFFFAOYSA-N
XLogP2.89
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine?
The IUPAC name of 1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine (CID 112556492) is 1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine?
The canonical SMILES for 1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine is CC(C)CC(N)c1nc2c(F)c(F)ccc2[nH]1.
What is the InChIKey of 1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine?
The InChIKey is XEHKCIXTFUJQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3/c1-6(2)5-8(15)12-16-9-4-3-7(13)10(14)11(9)17-12/h3-4,6,8H,5,15H2,1-2H3,(H,16,17).
What are the key properties of 1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine?
1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine has a molecular weight of 239.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-difluoro-1H-benzimidazol-2-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 112556492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).