1-tert-butyl-6,6-difluoro-1,4-diazepane

C9H18F2N2 — CID 167376074

IUPAC1-tert-butyl-6,6-difluoro-1,4-diazepane
SMILESCC(C)(C)N1CCNCC(F)(F)C1
InChIInChI=1S/C9H18F2N2/c1-8(2,3)13-5-4-12-6-9(10,11)7-13/h12H,4-7H2,1-3H3
InChIKeyRQCJCBNBOYRBLG-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.33
Rot. Bonds

About 1-tert-butyl-6,6-difluoro-1,4-diazepane

1-tert-butyl-6,6-difluoro-1,4-diazepane (PubChem CID 167376074) has the molecular formula C9H18F2N2 and a molecular weight of 192.25 g/mol. Its IUPAC name is 1-tert-butyl-6,6-difluoro-1,4-diazepane.

Molecular Properties

Compound Name1-tert-butyl-6,6-difluoro-1,4-diazepane
PubChem CID167376074
Molecular FormulaC9H18F2N2
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Name1-tert-butyl-6,6-difluoro-1,4-diazepane
SMILESCC(C)(C)N1CCNCC(F)(F)C1
InChIInChI=1S/C9H18F2N2/c1-8(2,3)13-5-4-12-6-9(10,11)7-13/h12H,4-7H2,1-3H3
InChIKeyRQCJCBNBOYRBLG-UHFFFAOYSA-N
XLogP1.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6,6-difluoro-1,4-diazepane?
The IUPAC name of 1-tert-butyl-6,6-difluoro-1,4-diazepane (CID 167376074) is 1-tert-butyl-6,6-difluoro-1,4-diazepane.
What is the SMILES notation for 1-tert-butyl-6,6-difluoro-1,4-diazepane?
The canonical SMILES for 1-tert-butyl-6,6-difluoro-1,4-diazepane is CC(C)(C)N1CCNCC(F)(F)C1.
What is the InChIKey of 1-tert-butyl-6,6-difluoro-1,4-diazepane?
The InChIKey is RQCJCBNBOYRBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2/c1-8(2,3)13-5-4-12-6-9(10,11)7-13/h12H,4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-6,6-difluoro-1,4-diazepane?
1-tert-butyl-6,6-difluoro-1,4-diazepane has a molecular weight of 192.25 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6,6-difluoro-1,4-diazepane is sourced from PubChem (CID 167376074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).