1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane

C10H12ClF3N2O — CID 115101699

IUPAC1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1c1ccc(Cl)o1
InChIInChI=1S/C10H12ClF3N2O/c11-8-2-3-9(17-8)16-5-1-4-15-6-7(16)10(12,13)14/h2-3,7,15H,1,4-6H2
InChIKeyNPNDDIXFYIETID-UHFFFAOYSA-N
MW268.67 g/mol
LogP2.66
Rot. Bonds1

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

1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane (PubChem CID 115101699) has the molecular formula C10H12ClF3N2O and a molecular weight of 268.67 g/mol. Its IUPAC name is 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane
PubChem CID115101699
Molecular FormulaC10H12ClF3N2O
Molecular Weight268.67 g/mol
Exact Mass268.06
IUPAC Name1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1c1ccc(Cl)o1
InChIInChI=1S/C10H12ClF3N2O/c11-8-2-3-9(17-8)16-5-1-4-15-6-7(16)10(12,13)14/h2-3,7,15H,1,4-6H2
InChIKeyNPNDDIXFYIETID-UHFFFAOYSA-N
XLogP2.66
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 52.66
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-(5-Chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101567
1-(Furan-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101697
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-diazepane?
The IUPAC name of 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane (CID 115101699) is 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane is FC(F)(F)C1CNCCCN1c1ccc(Cl)o1.
What is the InChIKey of 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
The InChIKey is NPNDDIXFYIETID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2O/c11-8-2-3-9(17-8)16-5-1-4-15-6-7(16)10(12,13)14/h2-3,7,15H,1,4-6H2.
What are the key properties of 1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane?
1-(5-chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane has a molecular weight of 268.67 g/mol, XLogP of 2.66, 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-diazepane is sourced from PubChem (CID 115101699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).