2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide

C12H19F3N6O — CID 120949930

IUPAC2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide
SMILESNC(=O)CC1CCCN(Cc2nnnn2CC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N6O/c13-12(14,15)8-21-11(17-18-19-21)7-20-4-1-2-9(3-5-20)6-10(16)22/h9H,1-8H2,(H2,16,22)
InChIKeyIFKFAQDCRDNFGG-UHFFFAOYSA-N
MW320.32 g/mol
LogP0.71
Rot. Bonds5

About 2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide

2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide (PubChem CID 120949930) has the molecular formula C12H19F3N6O and a molecular weight of 320.32 g/mol. Its IUPAC name is 2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide
PubChem CID120949930
Molecular FormulaC12H19F3N6O
Molecular Weight320.32 g/mol
Exact Mass320.16
IUPAC Name2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide
SMILESNC(=O)CC1CCCN(Cc2nnnn2CC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N6O/c13-12(14,15)8-21-11(17-18-19-21)7-20-4-1-2-9(3-5-20)6-10(16)22/h9H,1-8H2,(H2,16,22)
InChIKeyIFKFAQDCRDNFGG-UHFFFAOYSA-N
XLogP0.71
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide?
The IUPAC name of 2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide (CID 120949930) is 2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide.
What is the SMILES notation for 2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide?
The canonical SMILES for 2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide is NC(=O)CC1CCCN(Cc2nnnn2CC(F)(F)F)CC1.
What is the InChIKey of 2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide?
The InChIKey is IFKFAQDCRDNFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N6O/c13-12(14,15)8-21-11(17-18-19-21)7-20-4-1-2-9(3-5-20)6-10(16)22/h9H,1-8H2,(H2,16,22).
What are the key properties of 2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide?
2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide has a molecular weight of 320.32 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]azepan-4-yl]acetamide is sourced from PubChem (CID 120949930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).