3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one

C11H16F6N2O2 — CID 103310175

IUPAC3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1CCCN(CCO)CC1
InChIInChI=1S/C11H16F6N2O2/c12-10(13,14)8(11(15,16)17)9(21)19-3-1-2-18(4-5-19)6-7-20/h8,20H,1-7H2
InChIKeyRLGMDVXLOIZPAW-UHFFFAOYSA-N
MW322.25 g/mol
LogP1.25
Rot. Bonds3

About 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one

3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one (PubChem CID 103310175) has the molecular formula C11H16F6N2O2 and a molecular weight of 322.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one
PubChem CID103310175
Molecular FormulaC11H16F6N2O2
Molecular Weight322.25 g/mol
Exact Mass322.11
IUPAC Name3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1CCCN(CCO)CC1
InChIInChI=1S/C11H16F6N2O2/c12-10(13,14)8(11(15,16)17)9(21)19-3-1-2-18(4-5-19)6-7-20/h8,20H,1-7H2
InChIKeyRLGMDVXLOIZPAW-UHFFFAOYSA-N
XLogP1.25
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 107218232
cyclopropyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308401
N-[1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107770006
2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218240
4-(2-hydroxyethyl)-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 78942634
2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one
CID 107218220
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841
(2R)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 1479938
3-(2,2-difluoroethoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 103209063
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 79261520
cycloheptyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63309624
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone
CID 63310259

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one (CID 103310175) is 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one is O=C(C(C(F)(F)F)C(F)(F)F)N1CCCN(CCO)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one?
The InChIKey is RLGMDVXLOIZPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6N2O2/c12-10(13,14)8(11(15,16)17)9(21)19-3-1-2-18(4-5-19)6-7-20/h8,20H,1-7H2.
What are the key properties of 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one?
3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one has a molecular weight of 322.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103310175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).