1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone

C10H12F3N3O2 — CID 110833088

IUPAC1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone
SMILESO=C(c1conc1C(F)(F)F)N1CCCNCC1
InChIInChI=1S/C10H12F3N3O2/c11-10(12,13)8-7(6-18-15-8)9(17)16-4-1-2-14-3-5-16/h6,14H,1-5H2
InChIKeyQQTYJWWIFFAKMT-UHFFFAOYSA-N
MW263.22 g/mol
LogP1.13
Rot. Bonds1

About 1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone

1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone (PubChem CID 110833088) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone
PubChem CID110833088
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone
SMILESO=C(c1conc1C(F)(F)F)N1CCCNCC1
InChIInChI=1S/C10H12F3N3O2/c11-10(12,13)8-7(6-18-15-8)9(17)16-4-1-2-14-3-5-16/h6,14H,1-5H2
InChIKeyQQTYJWWIFFAKMT-UHFFFAOYSA-N
XLogP1.13
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone (CID 110833088) is 1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone is O=C(c1conc1C(F)(F)F)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone?
The InChIKey is QQTYJWWIFFAKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c11-10(12,13)8-7(6-18-15-8)9(17)16-4-1-2-14-3-5-16/h6,14H,1-5H2.
What are the key properties of 1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone?
1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone has a molecular weight of 263.22 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[3-(trifluoromethyl)-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 110833088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).