[7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid

C8H12F3N3O3 — CID 66939254

IUPAC[7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid
SMILESO=C(O)NC1CNCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C8H12F3N3O3/c9-8(10,11)4-14-2-1-12-3-5(6(14)15)13-7(16)17/h5,12-13H,1-4H2,(H,16,17)
InChIKeyJLZNLUVZNMPFAB-UHFFFAOYSA-N
MW255.20 g/mol
LogP-0.38
Rot. Bonds2

About [7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid

[7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid (PubChem CID 66939254) has the molecular formula C8H12F3N3O3 and a molecular weight of 255.20 g/mol. Its IUPAC name is [7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid.

Molecular Properties

Compound Name[7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid
PubChem CID66939254
Molecular FormulaC8H12F3N3O3
Molecular Weight255.20 g/mol
Exact Mass255.08
IUPAC Name[7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid
SMILESO=C(O)NC1CNCCN(CC(F)(F)F)C1=O
InChIInChI=1S/C8H12F3N3O3/c9-8(10,11)4-14-2-1-12-3-5(6(14)15)13-7(16)17/h5,12-13H,1-4H2,(H,16,17)
InChIKeyJLZNLUVZNMPFAB-UHFFFAOYSA-N
XLogP-0.38
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid?
The IUPAC name of [7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid (CID 66939254) is [7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid.
What is the SMILES notation for [7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid?
The canonical SMILES for [7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid is O=C(O)NC1CNCCN(CC(F)(F)F)C1=O.
What is the InChIKey of [7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid?
The InChIKey is JLZNLUVZNMPFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O3/c9-8(10,11)4-14-2-1-12-3-5(6(14)15)13-7(16)17/h5,12-13H,1-4H2,(H,16,17).
What are the key properties of [7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid?
[7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid has a molecular weight of 255.20 g/mol, XLogP of -0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]carbamic acid is sourced from PubChem (CID 66939254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).