1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane

C9H15F3N2 — CID 176694705

IUPAC1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESC=CN1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2/c1-2-13-4-3-5-14(7-6-13)8-9(10,11)12/h2H,1,3-8H2
InChIKeyVMHCTFNWCVLFKD-UHFFFAOYSA-N
MW208.23 g/mol
LogP1.70
Rot. Bonds2

About 1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane

1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane (PubChem CID 176694705) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
PubChem CID176694705
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
SMILESC=CN1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2/c1-2-13-4-3-5-14(7-6-13)8-9(10,11)12/h2H,1,3-8H2
InChIKeyVMHCTFNWCVLFKD-UHFFFAOYSA-N
XLogP1.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The IUPAC name of 1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane (CID 176694705) is 1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane.
What is the SMILES notation for 1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The canonical SMILES for 1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane is C=CN1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
The InChIKey is VMHCTFNWCVLFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2/c1-2-13-4-3-5-14(7-6-13)8-9(10,11)12/h2H,1,3-8H2.
What are the key properties of 1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane?
1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane has a molecular weight of 208.23 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane is sourced from PubChem (CID 176694705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).