1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid

C12H17F3N2O3 — CID 167732166

IUPAC1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(N1CCCN(C2(C(=O)O)CCC2)CC1)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)9(18)16-5-2-6-17(8-7-16)11(10(19)20)3-1-4-11/h1-8H2,(H,19,20)
InChIKeyQOEJOXWBKAZFMP-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.09
Rot. Bonds2

About 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid

1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 167732166) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid
PubChem CID167732166
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(N1CCCN(C2(C(=O)O)CCC2)CC1)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)9(18)16-5-2-6-17(8-7-16)11(10(19)20)3-1-4-11/h1-8H2,(H,19,20)
InChIKeyQOEJOXWBKAZFMP-UHFFFAOYSA-N
XLogP1.09
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid (CID 167732166) is 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid is O=C(N1CCCN(C2(C(=O)O)CCC2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is QOEJOXWBKAZFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)9(18)16-5-2-6-17(8-7-16)11(10(19)20)3-1-4-11/h1-8H2,(H,19,20).
What are the key properties of 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid?
1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167732166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).