5-(trifluoromethyl)-1,4-diazepane

C6H11F3N2 — CID 43810703

IUPAC5-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CCNCCN1
InChIInChI=1S/C6H11F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h5,10-11H,1-4H2
InChIKeyFEWVFBNFNPVYAK-UHFFFAOYSA-N
MW168.16 g/mol
LogP0.50
Rot. Bonds

About 5-(trifluoromethyl)-1,4-diazepane

5-(trifluoromethyl)-1,4-diazepane (PubChem CID 43810703) has the molecular formula C6H11F3N2 and a molecular weight of 168.16 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name5-(trifluoromethyl)-1,4-diazepane
PubChem CID43810703
Molecular FormulaC6H11F3N2
Molecular Weight168.16 g/mol
Exact Mass168.09
IUPAC Name5-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CCNCCN1
InChIInChI=1S/C6H11F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h5,10-11H,1-4H2
InChIKeyFEWVFBNFNPVYAK-UHFFFAOYSA-N
XLogP0.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 5-(trifluoromethyl)-1,4-diazepane (CID 43810703) is 5-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 5-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 5-(trifluoromethyl)-1,4-diazepane is FC(F)(F)C1CCNCCN1.
What is the InChIKey of 5-(trifluoromethyl)-1,4-diazepane?
The InChIKey is FEWVFBNFNPVYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h5,10-11H,1-4H2.
What are the key properties of 5-(trifluoromethyl)-1,4-diazepane?
5-(trifluoromethyl)-1,4-diazepane has a molecular weight of 168.16 g/mol, XLogP of 0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 43810703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).