1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane

C7H14FIN2 — CID 142886846

IUPAC1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane
SMILESCC1CNCC(C)(I)N(F)C1
InChIInChI=1S/C7H14FIN2/c1-6-3-10-5-7(2,9)11(8)4-6/h6,10H,3-5H2,1-2H3
InChIKeyQETLCASPNPNAFD-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.56
Rot. Bonds

About 1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane

1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane (PubChem CID 142886846) has the molecular formula C7H14FIN2 and a molecular weight of 272.10 g/mol. Its IUPAC name is 1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane
PubChem CID142886846
Molecular FormulaC7H14FIN2
Molecular Weight272.10 g/mol
Exact Mass272.02
IUPAC Name1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane
SMILESCC1CNCC(C)(I)N(F)C1
InChIInChI=1S/C7H14FIN2/c1-6-3-10-5-7(2,9)11(8)4-6/h6,10H,3-5H2,1-2H3
InChIKeyQETLCASPNPNAFD-UHFFFAOYSA-N
XLogP1.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane?
The IUPAC name of 1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane (CID 142886846) is 1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane?
The canonical SMILES for 1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane is CC1CNCC(C)(I)N(F)C1.
What is the InChIKey of 1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane?
The InChIKey is QETLCASPNPNAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FIN2/c1-6-3-10-5-7(2,9)11(8)4-6/h6,10H,3-5H2,1-2H3.
What are the key properties of 1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane?
1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane has a molecular weight of 272.10 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-iodo-2,6-dimethyl-1,4-diazepane is sourced from PubChem (CID 142886846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).