1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane

C11H22F2N2 — CID 140929454

IUPAC1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane
SMILESCC(C)(C)N1CCCN(CC(F)F)CC1
InChIInChI=1S/C11H22F2N2/c1-11(2,3)15-6-4-5-14(7-8-15)9-10(12)13/h10H,4-9H2,1-3H3
InChIKeyWPZWXCADCBNDIM-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.06
Rot. Bonds2

About 1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane

1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane (PubChem CID 140929454) has the molecular formula C11H22F2N2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane
PubChem CID140929454
Molecular FormulaC11H22F2N2
Molecular Weight220.31 g/mol
Exact Mass220.18
IUPAC Name1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane
SMILESCC(C)(C)N1CCCN(CC(F)F)CC1
InChIInChI=1S/C11H22F2N2/c1-11(2,3)15-6-4-5-14(7-8-15)9-10(12)13/h10H,4-9H2,1-3H3
InChIKeyWPZWXCADCBNDIM-UHFFFAOYSA-N
XLogP2.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane?
The IUPAC name of 1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane (CID 140929454) is 1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane.
What is the SMILES notation for 1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane?
The canonical SMILES for 1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane is CC(C)(C)N1CCCN(CC(F)F)CC1.
What is the InChIKey of 1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane?
The InChIKey is WPZWXCADCBNDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F2N2/c1-11(2,3)15-6-4-5-14(7-8-15)9-10(12)13/h10H,4-9H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane?
1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane has a molecular weight of 220.31 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2,2-difluoroethyl)-1,4-diazepane is sourced from PubChem (CID 140929454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).