3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane

C10H19F3N2 — CID 64870707

IUPAC3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
SMILESCCC1CN(CCC(F)(F)F)CCCN1
InChIInChI=1S/C10H19F3N2/c1-2-9-8-15(6-3-5-14-9)7-4-10(11,12)13/h9,14H,2-8H2,1H3
InChIKeyVTNWPEZDMXBQOV-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.01
Rot. Bonds3

About 3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane

3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane (PubChem CID 64870707) has the molecular formula C10H19F3N2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
PubChem CID64870707
Molecular FormulaC10H19F3N2
Molecular Weight224.27 g/mol
Exact Mass224.15
IUPAC Name3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
SMILESCCC1CN(CCC(F)(F)F)CCCN1
InChIInChI=1S/C10H19F3N2/c1-2-9-8-15(6-3-5-14-9)7-4-10(11,12)13/h9,14H,2-8H2,1H3
InChIKeyVTNWPEZDMXBQOV-UHFFFAOYSA-N
XLogP2.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Butyl-1,4-diazepane
CID 2757270
1,5-Dimethyl-1,4-diazepane
CID 10441718
1-(Propan-2-yl)-1,4-diazepane
CID 12236513
1,3-Dimethyl-1,4-diazepane
CID 12438048
1-(2,2,2-Trifluoroethyl)-1,4-diazepane
CID 16228730
5-(Trifluoromethyl)-1,4-diazepane
CID 43810703
(S)-1,3-Dimethyl-1,4-diazepane
CID 51629976
(5S)-5-(trifluoromethyl)-1,4-diazepane
CID 39870085
3-Ethyl-1-methyl-1,4-diazepane dihydrochloride
CID 91647799
1-N,1-N-diethyl-2,4,4-trifluorobutane-1,3-diamine
CID 20479078
N'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine
CID 21026478
1-(3-Fluoropropyl)-1,4-diazepane
CID 22281290

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane (CID 64870707) is 3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane is CCC1CN(CCC(F)(F)F)CCCN1.
What is the InChIKey of 3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane?
The InChIKey is VTNWPEZDMXBQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2/c1-2-9-8-15(6-3-5-14-9)7-4-10(11,12)13/h9,14H,2-8H2,1H3.
What are the key properties of 3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane?
3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane has a molecular weight of 224.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane is sourced from PubChem (CID 64870707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).