2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

C12H19F3N2O2 — CID 63198975

IUPAC2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(N1CCCN(CC2CCCO2)CC1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c13-12(14,15)11(18)17-5-2-4-16(6-7-17)9-10-3-1-8-19-10/h10H,1-9H2
InChIKeyYICHRSZSLYBFHS-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.26
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone

2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 63198975) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID63198975
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(N1CCCN(CC2CCCO2)CC1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c13-12(14,15)11(18)17-5-2-4-16(6-7-17)9-10-3-1-8-19-10/h10H,1-9H2
InChIKeyYICHRSZSLYBFHS-UHFFFAOYSA-N
XLogP1.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-cyclopropyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 60963202
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 114014436
(2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 103929357
2-(cyclopropylmethylamino)-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 60963080
cyclobutyl-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 94794131
(3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 66008772
3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230246
2-amino-N-[2-oxo-2-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethyl]acetamide
CID 60963316
4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid
CID 60662642
3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile
CID 129498331
2-amino-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869581

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 63198975) is 2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is O=C(N1CCCN(CC2CCCO2)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is YICHRSZSLYBFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c13-12(14,15)11(18)17-5-2-4-16(6-7-17)9-10-3-1-8-19-10/h10H,1-9H2.
What are the key properties of 2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 280.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 63198975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).