3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane

C13H25F3N2 — CID 64871824

IUPAC3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
SMILESCCC1(CC)CN(CCC(F)(F)F)C(C)CCN1
InChIInChI=1S/C13H25F3N2/c1-4-12(5-2)10-18(9-7-13(14,15)16)11(3)6-8-17-12/h11,17H,4-10H2,1-3H3
InChIKeyOHYHOZKHKPDDGO-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.18
Rot. Bonds4

About 3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane

3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane (PubChem CID 64871824) has the molecular formula C13H25F3N2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
PubChem CID64871824
Molecular FormulaC13H25F3N2
Molecular Weight266.35 g/mol
Exact Mass266.20
IUPAC Name3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
SMILESCCC1(CC)CN(CCC(F)(F)F)C(C)CCN1
InChIInChI=1S/C13H25F3N2/c1-4-12(5-2)10-18(9-7-13(14,15)16)11(3)6-8-17-12/h11,17H,4-10H2,1-3H3
InChIKeyOHYHOZKHKPDDGO-UHFFFAOYSA-N
XLogP3.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane?
The IUPAC name of 3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane (CID 64871824) is 3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane is CCC1(CC)CN(CCC(F)(F)F)C(C)CCN1.
What is the InChIKey of 3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane?
The InChIKey is OHYHOZKHKPDDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2/c1-4-12(5-2)10-18(9-7-13(14,15)16)11(3)6-8-17-12/h11,17H,4-10H2,1-3H3.
What are the key properties of 3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane?
3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane has a molecular weight of 266.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane is sourced from PubChem (CID 64871824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).