1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane

C12H25FN2 — CID 174296444

IUPAC1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane
SMILESCC1CC(C)N(CCF)C(C)C(C)(C)N1
InChIInChI=1S/C12H25FN2/c1-9-8-10(2)15(7-6-13)11(3)12(4,5)14-9/h9-11,14H,6-8H2,1-5H3
InChIKeyVLZMSVSZFKBZOG-UHFFFAOYSA-N
MW216.34 g/mol
LogP2.20
Rot. Bonds2

About 1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane

1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane (PubChem CID 174296444) has the molecular formula C12H25FN2 and a molecular weight of 216.34 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane
PubChem CID174296444
Molecular FormulaC12H25FN2
Molecular Weight216.34 g/mol
Exact Mass216.20
IUPAC Name1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane
SMILESCC1CC(C)N(CCF)C(C)C(C)(C)N1
InChIInChI=1S/C12H25FN2/c1-9-8-10(2)15(7-6-13)11(3)12(4,5)14-9/h9-11,14H,6-8H2,1-5H3
InChIKeyVLZMSVSZFKBZOG-UHFFFAOYSA-N
XLogP2.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane?
The IUPAC name of 1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane (CID 174296444) is 1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane.
What is the SMILES notation for 1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane?
The canonical SMILES for 1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane is CC1CC(C)N(CCF)C(C)C(C)(C)N1.
What is the InChIKey of 1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane?
The InChIKey is VLZMSVSZFKBZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25FN2/c1-9-8-10(2)15(7-6-13)11(3)12(4,5)14-9/h9-11,14H,6-8H2,1-5H3.
What are the key properties of 1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane?
1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane has a molecular weight of 216.34 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-2,3,3,5,7-pentamethyl-1,4-diazepane is sourced from PubChem (CID 174296444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).