1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one

C10H10ClF3N2O2 — CID 115101567

IUPAC1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccc(Cl)o2)C(C(F)(F)F)CN1
InChIInChI=1S/C10H10ClF3N2O2/c11-7-1-2-9(18-7)16-4-3-8(17)15-5-6(16)10(12,13)14/h1-2,6H,3-5H2,(H,15,17)
InChIKeyWLUDBIZNSVXZDB-UHFFFAOYSA-N
MW282.65 g/mol
LogP2.19
Rot. Bonds1

About 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one

1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one (PubChem CID 115101567) has the molecular formula C10H10ClF3N2O2 and a molecular weight of 282.65 g/mol. Its IUPAC name is 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
PubChem CID115101567
Molecular FormulaC10H10ClF3N2O2
Molecular Weight282.65 g/mol
Exact Mass282.04
IUPAC Name1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccc(Cl)o2)C(C(F)(F)F)CN1
InChIInChI=1S/C10H10ClF3N2O2/c11-7-1-2-9(18-7)16-4-3-8(17)15-5-6(16)10(12,13)14/h1-2,6H,3-5H2,(H,15,17)
InChIKeyWLUDBIZNSVXZDB-UHFFFAOYSA-N
XLogP2.19
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-Chlorofuran-2-yl)-2-(trifluoromethyl)piperazine
CID 115101314
4-(5-Chlorofuran-2-yl)-5-(trifluoromethyl)piperazin-2-one
CID 115101436
1-(Furan-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101565
1-(Furan-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101697
1-(5-Chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101699
1-(5-Bromofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101700
4-(5-Chlorofuran-2-yl)-6-methyl-1,4-diazepan-5-one
CID 115100365
4-(5-Chlorofuran-2-yl)-1,4-diazepan-5-one
CID 115100476
4-(5-Chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepan-5-one
CID 115100567
1-(5-Chlorofuran-2-yl)-6-methyl-1,4-diazepane
CID 115100659
1-(5-Chlorofuran-2-yl)-1,4-diazepane
CID 115100707
1-(5-Chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane
CID 115100781

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one (CID 115101567) is 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one is O=C1CCN(c2ccc(Cl)o2)C(C(F)(F)F)CN1.
What is the InChIKey of 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
The InChIKey is WLUDBIZNSVXZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O2/c11-7-1-2-9(18-7)16-4-3-8(17)15-5-6(16)10(12,13)14/h1-2,6H,3-5H2,(H,15,17).
What are the key properties of 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one?
1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one has a molecular weight of 282.65 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 115101567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).