3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane

C11H22F2N2 — CID 64858220

IUPAC3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane
SMILESCCC(C)C1CN(CC(F)F)CCCN1
InChIInChI=1S/C11H22F2N2/c1-3-9(2)10-7-15(8-11(12)13)6-4-5-14-10/h9-11,14H,3-8H2,1-2H3
InChIKeyFXFBHWVGHCNBPW-UHFFFAOYSA-N
MW220.31 g/mol
LogP1.96
Rot. Bonds4

About 3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane

3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane (PubChem CID 64858220) has the molecular formula C11H22F2N2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane
PubChem CID64858220
Molecular FormulaC11H22F2N2
Molecular Weight220.31 g/mol
Exact Mass220.18
IUPAC Name3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane
SMILESCCC(C)C1CN(CC(F)F)CCCN1
InChIInChI=1S/C11H22F2N2/c1-3-9(2)10-7-15(8-11(12)13)6-4-5-14-10/h9-11,14H,3-8H2,1-2H3
InChIKeyFXFBHWVGHCNBPW-UHFFFAOYSA-N
XLogP1.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane (CID 64858220) is 3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane is CCC(C)C1CN(CC(F)F)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane?
The InChIKey is FXFBHWVGHCNBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F2N2/c1-3-9(2)10-7-15(8-11(12)13)6-4-5-14-10/h9-11,14H,3-8H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane?
3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane has a molecular weight of 220.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane is sourced from PubChem (CID 64858220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).