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

C11H23FN2 — CID 58311670

IUPAC1-tert-butyl-4-(2-fluoroethyl)-1,4-diazepane
SMILESCC(C)(C)N1CCCN(CCF)CC1
InChIInChI=1S/C11H23FN2/c1-11(2,3)14-7-4-6-13(8-5-12)9-10-14/h4-10H2,1-3H3
InChIKeyZSGYTNDUKSSXOK-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.76
Rot. Bonds2

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

1-tert-butyl-4-(2-fluoroethyl)-1,4-diazepane (PubChem CID 58311670) has the molecular formula C11H23FN2 and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-fluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-tert-butyl-4-(2-fluoroethyl)-1,4-diazepane
PubChem CID58311670
Molecular FormulaC11H23FN2
Molecular Weight202.32 g/mol
Exact Mass202.18
IUPAC Name1-tert-butyl-4-(2-fluoroethyl)-1,4-diazepane
SMILESCC(C)(C)N1CCCN(CCF)CC1
InChIInChI=1S/C11H23FN2/c1-11(2,3)14-7-4-6-13(8-5-12)9-10-14/h4-10H2,1-3H3
InChIKeyZSGYTNDUKSSXOK-UHFFFAOYSA-N
XLogP1.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-4-(2-fluoroethyl)-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-tert-butyl-4-(2-fluoroethyl)-1,4-diazepane?
The IUPAC name of 1-tert-butyl-4-(2-fluoroethyl)-1,4-diazepane (CID 58311670) is 1-tert-butyl-4-(2-fluoroethyl)-1,4-diazepane.
What is the SMILES notation for 1-tert-butyl-4-(2-fluoroethyl)-1,4-diazepane?
The canonical SMILES for 1-tert-butyl-4-(2-fluoroethyl)-1,4-diazepane is CC(C)(C)N1CCCN(CCF)CC1.
What is the InChIKey of 1-tert-butyl-4-(2-fluoroethyl)-1,4-diazepane?
The InChIKey is ZSGYTNDUKSSXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23FN2/c1-11(2,3)14-7-4-6-13(8-5-12)9-10-14/h4-10H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(2-fluoroethyl)-1,4-diazepane?
1-tert-butyl-4-(2-fluoroethyl)-1,4-diazepane has a molecular weight of 202.32 g/mol, XLogP of 1.76, 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-fluoroethyl)-1,4-diazepane is sourced from PubChem (CID 58311670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).