4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine

C14H25FN4 — CID 176528116

IUPAC4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine
SMILESCCC(CC)/N=C1\CCC=C(C(C)(C)F)/N=C(/N)N1
InChIInChI=1S/C14H25FN4/c1-5-10(6-2)17-12-9-7-8-11(14(3,4)15)18-13(16)19-12/h8,10H,5-7,9H2,1-4H3,(H3,16,17,18,19)
InChIKeyJLJIQRYPCDUCIY-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.90
Rot. Bonds4

About 4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine

4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine (PubChem CID 176528116) has the molecular formula C14H25FN4 and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine.

Molecular Properties

Compound Name4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine
PubChem CID176528116
Molecular FormulaC14H25FN4
Molecular Weight268.38 g/mol
Exact Mass268.21
IUPAC Name4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine
SMILESCCC(CC)/N=C1\CCC=C(C(C)(C)F)/N=C(/N)N1
InChIInChI=1S/C14H25FN4/c1-5-10(6-2)17-12-9-7-8-11(14(3,4)15)18-13(16)19-12/h8,10H,5-7,9H2,1-4H3,(H3,16,17,18,19)
InChIKeyJLJIQRYPCDUCIY-UHFFFAOYSA-N
XLogP2.90
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7Z)-N,N,8-trimethyl-2-methylimino-5,6-dihydro-1H-1,3-diazocin-4-amine
CID 137059244

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine?
The IUPAC name of 4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine (CID 176528116) is 4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine.
What is the SMILES notation for 4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine?
The canonical SMILES for 4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine is CCC(CC)/N=C1\CCC=C(C(C)(C)F)/N=C(/N)N1.
What is the InChIKey of 4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine?
The InChIKey is JLJIQRYPCDUCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25FN4/c1-5-10(6-2)17-12-9-7-8-11(14(3,4)15)18-13(16)19-12/h8,10H,5-7,9H2,1-4H3,(H3,16,17,18,19).
What are the key properties of 4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine?
4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine has a molecular weight of 268.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoropropan-2-yl)-8-pentan-3-ylimino-6,7-dihydro-1H-1,3-diazocin-2-amine is sourced from PubChem (CID 176528116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).