1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone

C10H17F3N2O2 — CID 63899599

IUPAC1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O2/c1-8(16)15-4-2-3-14(5-6-15)7-9(17)10(11,12)13/h9,17H,2-7H2,1H3
InChIKeyBCBZJLRWGLYHOY-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.46
Rot. Bonds2

About 1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone

1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 63899599) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
PubChem CID63899599
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O2/c1-8(16)15-4-2-3-14(5-6-15)7-9(17)10(11,12)13/h9,17H,2-7H2,1H3
InChIKeyBCBZJLRWGLYHOY-UHFFFAOYSA-N
XLogP0.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone (CID 63899599) is 1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(CC(O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is BCBZJLRWGLYHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-8(16)15-4-2-3-14(5-6-15)7-9(17)10(11,12)13/h9,17H,2-7H2,1H3.
What are the key properties of 1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 254.25 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 63899599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).