2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone

C12H23F3N4O — CID 18388576

IUPAC2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone
SMILESO=C(N1CCCNCCNCCCNCC1)C(F)(F)F
InChIInChI=1S/C12H23F3N4O/c13-12(14,15)11(20)19-9-2-5-17-7-6-16-3-1-4-18-8-10-19/h16-18H,1-10H2
InChIKeyRWWKDAOUFZRBMX-UHFFFAOYSA-N
MW296.34 g/mol
LogP-0.06
Rot. Bonds

About 2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone

2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone (PubChem CID 18388576) has the molecular formula C12H23F3N4O and a molecular weight of 296.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone
PubChem CID18388576
Molecular FormulaC12H23F3N4O
Molecular Weight296.34 g/mol
Exact Mass296.18
IUPAC Name2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone
SMILESO=C(N1CCCNCCNCCCNCC1)C(F)(F)F
InChIInChI=1S/C12H23F3N4O/c13-12(14,15)11(20)19-9-2-5-17-7-6-16-3-1-4-18-8-10-19/h16-18H,1-10H2
InChIKeyRWWKDAOUFZRBMX-UHFFFAOYSA-N
XLogP-0.06
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone (CID 18388576) is 2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone is O=C(N1CCCNCCNCCCNCC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone?
The InChIKey is RWWKDAOUFZRBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O/c13-12(14,15)11(20)19-9-2-5-17-7-6-16-3-1-4-18-8-10-19/h16-18H,1-10H2.
What are the key properties of 2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone?
2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone has a molecular weight of 296.34 g/mol, XLogP of -0.06, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanone is sourced from PubChem (CID 18388576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).