1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane

C13H27FN2 — CID 154614425

IUPAC1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane
SMILESCN1C(F)CCN(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C13H27FN2/c1-12(2,3)11-15(7)10(14)8-9-16(11)13(4,5)6/h10-11H,8-9H2,1-7H3
InChIKeyGZBKJFREYYWCBU-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.09
Rot. Bonds

About 1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane

1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane (PubChem CID 154614425) has the molecular formula C13H27FN2 and a molecular weight of 230.37 g/mol. Its IUPAC name is 1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane.

Molecular Properties

Compound Name1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane
PubChem CID154614425
Molecular FormulaC13H27FN2
Molecular Weight230.37 g/mol
Exact Mass230.22
IUPAC Name1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane
SMILESCN1C(F)CCN(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C13H27FN2/c1-12(2,3)11-15(7)10(14)8-9-16(11)13(4,5)6/h10-11H,8-9H2,1-7H3
InChIKeyGZBKJFREYYWCBU-UHFFFAOYSA-N
XLogP3.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane?
The IUPAC name of 1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane (CID 154614425) is 1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane.
What is the SMILES notation for 1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane?
The canonical SMILES for 1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane is CN1C(F)CCN(C(C)(C)C)C1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane?
The InChIKey is GZBKJFREYYWCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27FN2/c1-12(2,3)11-15(7)10(14)8-9-16(11)13(4,5)6/h10-11H,8-9H2,1-7H3.
What are the key properties of 1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane?
1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane has a molecular weight of 230.37 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-4-fluoro-3-methyl-1,3-diazinane is sourced from PubChem (CID 154614425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).