1-ethyl-4-(2-fluoroethyl)-1,4-diazepane

C9H19FN2 — CID 89256601

IUPAC1-ethyl-4-(2-fluoroethyl)-1,4-diazepane
SMILESCCN1CCCN(CCF)CC1
InChIInChI=1S/C9H19FN2/c1-2-11-5-3-6-12(7-4-10)9-8-11/h2-9H2,1H3
InChIKeyVCLGECLIXBNKBU-UHFFFAOYSA-N
MW174.26 g/mol
LogP0.98
Rot. Bonds3

About 1-ethyl-4-(2-fluoroethyl)-1,4-diazepane

1-ethyl-4-(2-fluoroethyl)-1,4-diazepane (PubChem CID 89256601) has the molecular formula C9H19FN2 and a molecular weight of 174.26 g/mol. Its IUPAC name is 1-ethyl-4-(2-fluoroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-ethyl-4-(2-fluoroethyl)-1,4-diazepane
PubChem CID89256601
Molecular FormulaC9H19FN2
Molecular Weight174.26 g/mol
Exact Mass174.15
IUPAC Name1-ethyl-4-(2-fluoroethyl)-1,4-diazepane
SMILESCCN1CCCN(CCF)CC1
InChIInChI=1S/C9H19FN2/c1-2-11-5-3-6-12(7-4-10)9-8-11/h2-9H2,1H3
InChIKeyVCLGECLIXBNKBU-UHFFFAOYSA-N
XLogP0.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2-fluoroethyl)-1,4-diazepane?
The IUPAC name of 1-ethyl-4-(2-fluoroethyl)-1,4-diazepane (CID 89256601) is 1-ethyl-4-(2-fluoroethyl)-1,4-diazepane.
What is the SMILES notation for 1-ethyl-4-(2-fluoroethyl)-1,4-diazepane?
The canonical SMILES for 1-ethyl-4-(2-fluoroethyl)-1,4-diazepane is CCN1CCCN(CCF)CC1.
What is the InChIKey of 1-ethyl-4-(2-fluoroethyl)-1,4-diazepane?
The InChIKey is VCLGECLIXBNKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19FN2/c1-2-11-5-3-6-12(7-4-10)9-8-11/h2-9H2,1H3.
What are the key properties of 1-ethyl-4-(2-fluoroethyl)-1,4-diazepane?
1-ethyl-4-(2-fluoroethyl)-1,4-diazepane has a molecular weight of 174.26 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-fluoroethyl)-1,4-diazepane is sourced from PubChem (CID 89256601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).