1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride

C7H12ClF3N2O — CID 50944168

IUPAC1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
SMILESCl.O=C(N1CCCNCC1)C(F)(F)F
InChIInChI=1S/C7H11F3N2O.ClH/c8-7(9,10)6(13)12-4-1-2-11-3-5-12;/h11H,1-5H2;1H
InChIKeyNPIWCBGRANKIML-UHFFFAOYSA-N
MW232.63 g/mol
LogP0.79
Rot. Bonds

About 1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride

1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride (PubChem CID 50944168) has the molecular formula C7H12ClF3N2O and a molecular weight of 232.63 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
PubChem CID50944168
Molecular FormulaC7H12ClF3N2O
Molecular Weight232.63 g/mol
Exact Mass232.06
IUPAC Name1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
SMILESCl.O=C(N1CCCNCC1)C(F)(F)F
InChIInChI=1S/C7H11F3N2O.ClH/c8-7(9,10)6(13)12-4-1-2-11-3-5-12;/h11H,1-5H2;1H
InChIKeyNPIWCBGRANKIML-UHFFFAOYSA-N
XLogP0.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.63
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride (CID 50944168) is 1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride is Cl.O=C(N1CCCNCC1)C(F)(F)F.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride?
The InChIKey is NPIWCBGRANKIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O.ClH/c8-7(9,10)6(13)12-4-1-2-11-3-5-12;/h11H,1-5H2;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride?
1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride has a molecular weight of 232.63 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride is sourced from PubChem (CID 50944168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).