1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone

C14H23F3N4O3 — CID 18335501

IUPAC1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone
SMILESCC(=O)N1CCNCCN(C(=O)C(F)(F)F)CCN(C(C)=O)CC1
InChIInChI=1S/C14H23F3N4O3/c1-11(22)19-5-3-18-4-6-21(13(24)14(15,16)17)10-9-20(8-7-19)12(2)23/h18H,3-10H2,1-2H3
InChIKeyHSGLOBOKQWSCRK-UHFFFAOYSA-N
MW352.36 g/mol
LogP-0.32
Rot. Bonds

About 1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone

1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone (PubChem CID 18335501) has the molecular formula C14H23F3N4O3 and a molecular weight of 352.36 g/mol. Its IUPAC name is 1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone
PubChem CID18335501
Molecular FormulaC14H23F3N4O3
Molecular Weight352.36 g/mol
Exact Mass352.17
IUPAC Name1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone
SMILESCC(=O)N1CCNCCN(C(=O)C(F)(F)F)CCN(C(C)=O)CC1
InChIInChI=1S/C14H23F3N4O3/c1-11(22)19-5-3-18-4-6-21(13(24)14(15,16)17)10-9-20(8-7-19)12(2)23/h18H,3-10H2,1-2H3
InChIKeyHSGLOBOKQWSCRK-UHFFFAOYSA-N
XLogP-0.32
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

Acetamide, N-(2-diethylaminoethyl)-
CID 44428
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]acetamide
CID 10313446
N1,N2-(2-(2,2,2-Trifluoroacetamido)ethyl)ethane-1,2-diaminium Trifluoroacetate
CID 15938557
N,N',N''-(2,2',2''-Nitrilotriethyl)tris(2,2,2-trifluoroacetamide)
CID 3640837
N1,N3-bis(2-(2,2,2-trifluoroacetamido)ethyl)-propane-1,3-diaminium trifluoroacetate
CID 46899573
2,2,2-trifluoro-N-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethyl]acetamide
CID 388778
1,4,8-Tris(trifluoroacetyl)-1,4,8,11-tetraazacyclotetradecane
CID 11431771
N,N'-(1,2-Ethanediylbis(imino-2,1-ethanediyl))bis(acetamide)
CID 76974421
N1,N2-Bis[2-(diethylamino)ethyl]ethanediamide
CID 224864
N-[2-(2,2-difluoroacetamido)ethyl]-2,2-difluoroacetamide
CID 2168339
2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide
CID 10702284
2,2,2-trifluoro-N-[2-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethylamino]ethylamino]ethyl]acetamide
CID 16114682

Frequently Asked Questions

What is the IUPAC name of 1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone (CID 18335501) is 1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone is CC(=O)N1CCNCCN(C(=O)C(F)(F)F)CCN(C(C)=O)CC1.
What is the InChIKey of 1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is HSGLOBOKQWSCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4O3/c1-11(22)19-5-3-18-4-6-21(13(24)14(15,16)17)10-9-20(8-7-19)12(2)23/h18H,3-10H2,1-2H3.
What are the key properties of 1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone?
1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 352.36 g/mol, XLogP of -0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-diacetyl-1,4,7,10-tetrazacyclododec-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 18335501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).