ethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine

C20H33FN4 — CID 142910791

IUPACethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine
SMILESCC.CC.Cc1nc2c(F)cccc2[nH]1.[H]/N=C1\CCCC2(N)CCC12
InChIInChI=1S/C8H7FN2.C8H14N2.2C2H6/c1-5-10-7-4-2-3-6(9)8(7)11-5;9-7-2-1-4-8(10)5-3-6(7)8;2*1-2/h2-4H,1H3,(H,10,11);6,9H,1-5,10H2;2*1-2H3/b;9-7+;;
InChIKeyZICFHARJJZRWSV-OIQMYFRRSA-N
MW348.51 g/mol
LogP5.36
Rot. Bonds

About ethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine

ethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine (PubChem CID 142910791) has the molecular formula C20H33FN4 and a molecular weight of 348.51 g/mol. Its IUPAC name is ethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine.

Molecular Properties

Compound Nameethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine
PubChem CID142910791
Molecular FormulaC20H33FN4
Molecular Weight348.51 g/mol
Exact Mass348.27
IUPAC Nameethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine
SMILESCC.CC.Cc1nc2c(F)cccc2[nH]1.[H]/N=C1\CCCC2(N)CCC12
InChIInChI=1S/C8H7FN2.C8H14N2.2C2H6/c1-5-10-7-4-2-3-6(9)8(7)11-5;9-7-2-1-4-8(10)5-3-6(7)8;2*1-2/h2-4H,1H3,(H,10,11);6,9H,1-5,10H2;2*1-2H3/b;9-7+;;
InChIKeyZICFHARJJZRWSV-OIQMYFRRSA-N
XLogP5.36
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine with MolForge

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Related Compounds

1-(4-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine
CID 61289877
4-(2-fluorophenyl)-2-methyl-1H-benzimidazole
CID 70913994
4-(4-fluoro-1H-benzimidazol-2-yl)oxan-4-amine
CID 113280276
4-fluoro-2-(1,1,2,2-tetrafluoroethyl)-1H-benzimidazole
CID 79660905
methyl 2-cyclopentyl-2-(4-fluoro-1H-benzimidazol-2-yl)acetate
CID 115926134
2-(4-fluoro-1H-benzimidazol-2-yl)propan-2-amine
CID 61266911
4-fluoro-2-(4-methylphenyl)-1H-benzimidazole
CID 60979204
3-(4-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine
CID 66030987
4-fluoro-2-piperidin-4-yl-1H-benzimidazole
CID 54592970
2-(2,3-dihydro-1H-inden-2-yl)-4-fluoro-1H-benzimidazole
CID 106893168
4-[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]aniline
CID 115913019
4-fluoro-2-(thian-2-yl)-1H-benzimidazole
CID 80596390

Frequently Asked Questions

What is the IUPAC name of ethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine?
The IUPAC name of ethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine (CID 142910791) is ethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine.
What is the SMILES notation for ethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine?
The canonical SMILES for ethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine is CC.CC.Cc1nc2c(F)cccc2[nH]1.[H]/N=C1\CCCC2(N)CCC12.
What is the InChIKey of ethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine?
The InChIKey is ZICFHARJJZRWSV-OIQMYFRRSA-N. The full InChI is InChI=1S/C8H7FN2.C8H14N2.2C2H6/c1-5-10-7-4-2-3-6(9)8(7)11-5;9-7-2-1-4-8(10)5-3-6(7)8;2*1-2/h2-4H,1H3,(H,10,11);6,9H,1-5,10H2;2*1-2H3/b;9-7+;;.
What are the key properties of ethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine?
ethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine has a molecular weight of 348.51 g/mol, XLogP of 5.36, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-fluoro-2-methyl-1H-benzimidazole;5-iminobicyclo[4.2.0]octan-1-amine is sourced from PubChem (CID 142910791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).