5,6-difluoro-2-heptan-3-yl-1H-benzimidazole

C14H18F2N2 — CID 63399395

IUPAC5,6-difluoro-2-heptan-3-yl-1H-benzimidazole
SMILESCCCCC(CC)c1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C14H18F2N2/c1-3-5-6-9(4-2)14-17-12-7-10(15)11(16)8-13(12)18-14/h7-9H,3-6H2,1-2H3,(H,17,18)
InChIKeyJVPGMOCCUHPYPU-UHFFFAOYSA-N
MW252.31 g/mol
LogP4.52
Rot. Bonds5

About 5,6-difluoro-2-heptan-3-yl-1H-benzimidazole

5,6-difluoro-2-heptan-3-yl-1H-benzimidazole (PubChem CID 63399395) has the molecular formula C14H18F2N2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5,6-difluoro-2-heptan-3-yl-1H-benzimidazole.

Molecular Properties

Compound Name5,6-difluoro-2-heptan-3-yl-1H-benzimidazole
PubChem CID63399395
Molecular FormulaC14H18F2N2
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name5,6-difluoro-2-heptan-3-yl-1H-benzimidazole
SMILESCCCCC(CC)c1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C14H18F2N2/c1-3-5-6-9(4-2)14-17-12-7-10(15)11(16)8-13(12)18-14/h7-9H,3-6H2,1-2H3,(H,17,18)
InChIKeyJVPGMOCCUHPYPU-UHFFFAOYSA-N
XLogP4.52
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-heptan-3-yl-1H-benzimidazole?
The IUPAC name of 5,6-difluoro-2-heptan-3-yl-1H-benzimidazole (CID 63399395) is 5,6-difluoro-2-heptan-3-yl-1H-benzimidazole.
What is the SMILES notation for 5,6-difluoro-2-heptan-3-yl-1H-benzimidazole?
The canonical SMILES for 5,6-difluoro-2-heptan-3-yl-1H-benzimidazole is CCCCC(CC)c1nc2cc(F)c(F)cc2[nH]1.
What is the InChIKey of 5,6-difluoro-2-heptan-3-yl-1H-benzimidazole?
The InChIKey is JVPGMOCCUHPYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2/c1-3-5-6-9(4-2)14-17-12-7-10(15)11(16)8-13(12)18-14/h7-9H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 5,6-difluoro-2-heptan-3-yl-1H-benzimidazole?
5,6-difluoro-2-heptan-3-yl-1H-benzimidazole has a molecular weight of 252.31 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-heptan-3-yl-1H-benzimidazole is sourced from PubChem (CID 63399395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).