3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane

C12H23FN2 — CID 80696748

IUPAC3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane
SMILESCC1CCNC(C)(C2CC2)CN1CCF
InChIInChI=1S/C12H23FN2/c1-10-5-7-14-12(2,11-3-4-11)9-15(10)8-6-13/h10-11,14H,3-9H2,1-2H3
InChIKeyHRJNZKVHZZBNAO-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.81
Rot. Bonds3

About 3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane

3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane (PubChem CID 80696748) has the molecular formula C12H23FN2 and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane
PubChem CID80696748
Molecular FormulaC12H23FN2
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Name3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane
SMILESCC1CCNC(C)(C2CC2)CN1CCF
InChIInChI=1S/C12H23FN2/c1-10-5-7-14-12(2,11-3-4-11)9-15(10)8-6-13/h10-11,14H,3-9H2,1-2H3
InChIKeyHRJNZKVHZZBNAO-UHFFFAOYSA-N
XLogP1.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane (CID 80696748) is 3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane is CC1CCNC(C)(C2CC2)CN1CCF.
What is the InChIKey of 3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane?
The InChIKey is HRJNZKVHZZBNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2/c1-10-5-7-14-12(2,11-3-4-11)9-15(10)8-6-13/h10-11,14H,3-9H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane?
3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane has a molecular weight of 214.33 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(2-fluoroethyl)-3,7-dimethyl-1,4-diazepane is sourced from PubChem (CID 80696748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).