1-fluoro-4-methyl-1,4-diazepane

C6H13FN2 — CID 89356565

IUPAC1-fluoro-4-methyl-1,4-diazepane
SMILESCN1CCCN(F)CC1
InChIInChI=1S/C6H13FN2/c1-8-3-2-4-9(7)6-5-8/h2-6H2,1H3
InChIKeyGRCABVOLBCBJQC-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.51
Rot. Bonds

About 1-fluoro-4-methyl-1,4-diazepane

1-fluoro-4-methyl-1,4-diazepane (PubChem CID 89356565) has the molecular formula C6H13FN2 and a molecular weight of 132.18 g/mol. Its IUPAC name is 1-fluoro-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-fluoro-4-methyl-1,4-diazepane
PubChem CID89356565
Molecular FormulaC6H13FN2
Molecular Weight132.18 g/mol
Exact Mass132.11
IUPAC Name1-fluoro-4-methyl-1,4-diazepane
SMILESCN1CCCN(F)CC1
InChIInChI=1S/C6H13FN2/c1-8-3-2-4-9(7)6-5-8/h2-6H2,1H3
InChIKeyGRCABVOLBCBJQC-UHFFFAOYSA-N
XLogP0.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methyl-1,4-diazepane?
The IUPAC name of 1-fluoro-4-methyl-1,4-diazepane (CID 89356565) is 1-fluoro-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-fluoro-4-methyl-1,4-diazepane?
The canonical SMILES for 1-fluoro-4-methyl-1,4-diazepane is CN1CCCN(F)CC1.
What is the InChIKey of 1-fluoro-4-methyl-1,4-diazepane?
The InChIKey is GRCABVOLBCBJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FN2/c1-8-3-2-4-9(7)6-5-8/h2-6H2,1H3.
What are the key properties of 1-fluoro-4-methyl-1,4-diazepane?
1-fluoro-4-methyl-1,4-diazepane has a molecular weight of 132.18 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methyl-1,4-diazepane is sourced from PubChem (CID 89356565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).