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

C6H11F3N2 — CID 39870085

IUPAC(5S)-5-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)[C@@H]1CCNCCN1
InChIInChI=1S/C6H11F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h5,10-11H,1-4H2/t5-/m0/s1
InChIKeyFEWVFBNFNPVYAK-YFKPBYRVSA-N
MW168.16 g/mol
LogP0.50
Rot. Bonds

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

(5S)-5-(trifluoromethyl)-1,4-diazepane (PubChem CID 39870085) has the molecular formula C6H11F3N2 and a molecular weight of 168.16 g/mol. Its IUPAC name is (5S)-5-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name(5S)-5-(trifluoromethyl)-1,4-diazepane
PubChem CID39870085
Molecular FormulaC6H11F3N2
Molecular Weight168.16 g/mol
Exact Mass168.09
IUPAC Name(5S)-5-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)[C@@H]1CCNCCN1
InChIInChI=1S/C6H11F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h5,10-11H,1-4H2/t5-/m0/s1
InChIKeyFEWVFBNFNPVYAK-YFKPBYRVSA-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 (5S)-5-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of (5S)-5-(trifluoromethyl)-1,4-diazepane (CID 39870085) is (5S)-5-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for (5S)-5-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for (5S)-5-(trifluoromethyl)-1,4-diazepane is FC(F)(F)[C@@H]1CCNCCN1.
What is the InChIKey of (5S)-5-(trifluoromethyl)-1,4-diazepane?
The InChIKey is FEWVFBNFNPVYAK-YFKPBYRVSA-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/t5-/m0/s1.
What are the key properties of (5S)-5-(trifluoromethyl)-1,4-diazepane?
(5S)-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 (5S)-5-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 39870085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).