3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane

C14H19F3N2O — CID 64943718

IUPAC3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane
SMILESCCC1CN(c2cccc(OC(F)(F)F)c2)CCCN1
InChIInChI=1S/C14H19F3N2O/c1-2-11-10-19(8-4-7-18-11)12-5-3-6-13(9-12)20-14(15,16)17/h3,5-6,9,11,18H,2,4,7-8,10H2,1H3
InChIKeyQWJNHFUSSAEDCN-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.16
Rot. Bonds3

About 3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane

3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane (PubChem CID 64943718) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane
PubChem CID64943718
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane
SMILESCCC1CN(c2cccc(OC(F)(F)F)c2)CCCN1
InChIInChI=1S/C14H19F3N2O/c1-2-11-10-19(8-4-7-18-11)12-5-3-6-13(9-12)20-14(15,16)17/h3,5-6,9,11,18H,2,4,7-8,10H2,1H3
InChIKeyQWJNHFUSSAEDCN-UHFFFAOYSA-N
XLogP3.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane?
The IUPAC name of 3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane (CID 64943718) is 3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane is CCC1CN(c2cccc(OC(F)(F)F)c2)CCCN1.
What is the InChIKey of 3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane?
The InChIKey is QWJNHFUSSAEDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-2-11-10-19(8-4-7-18-11)12-5-3-6-13(9-12)20-14(15,16)17/h3,5-6,9,11,18H,2,4,7-8,10H2,1H3.
What are the key properties of 3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane?
3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane has a molecular weight of 288.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[3-(trifluoromethoxy)phenyl]-1,4-diazepane is sourced from PubChem (CID 64943718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).