1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

C15H18F4N2O2 — CID 70709340

IUPAC1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2F)CC(O)C1
InChIInChI=1S/C15H18F4N2O2/c1-10(22)21-5-4-20(8-13(23)9-21)7-11-2-3-12(6-14(11)16)15(17,18)19/h2-3,6,13,23H,4-5,7-9H2,1H3
InChIKeyUSOCHPCVHWGPRQ-UHFFFAOYSA-N
MW334.31 g/mol
LogP1.87
Rot. Bonds2

About 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (PubChem CID 70709340) has the molecular formula C15H18F4N2O2 and a molecular weight of 334.31 g/mol. Its IUPAC name is 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
PubChem CID70709340
Molecular FormulaC15H18F4N2O2
Molecular Weight334.31 g/mol
Exact Mass334.13
IUPAC Name1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2F)CC(O)C1
InChIInChI=1S/C15H18F4N2O2/c1-10(22)21-5-4-20(8-13(23)9-21)7-11-2-3-12(6-14(11)16)15(17,18)19/h2-3,6,13,23H,4-5,7-9H2,1H3
InChIKeyUSOCHPCVHWGPRQ-UHFFFAOYSA-N
XLogP1.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-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

Related Compounds

1-Benzyl-4-(2-hydroxyethyl)-1,4-diazepan-5-one
CID 16060240
1,1,1-Trifluoro-3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-2-ol
CID 2738632
(2R)-1-(4-benzyl-1,4-diazepan-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 44461987
1-Acetyl-4-[4-fluoro-3-(trifluoromethyl)benzyl]-1,4-diazepan-6-ol
CID 70716248
1-Acetyl-4-(2-chloro-5-fluorobenzyl)-1,4-diazepan-6-ol
CID 70722736
1-Acetyl-4-[3-fluoro-4-(trifluoromethyl)benzyl]-1,4-diazepan-6-ol
CID 70780395
1-Benzyl-4-[(2,4-difluorophenyl)acetyl]-1,4-diazepan-6-ol
CID 72890028
1-Benzyl-4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-6-ol
CID 72924160
1-Acetyl-4-(4-chloro-3-fluorobenzyl)-1,4-diazepan-6-ol
CID 72940745
1-[N-(2-fluorobenzyl)-N-methylglycyl]-4-(2-hydroxyethyl)-1,4-diazepan-6-ol
CID 74251267
4-(Cyclopropanecarbonyl)-6-hydroxy-1-[(4-methylphenyl)methyl]-1,4-diazepan-2-one
CID 118738628
2-Methylpropyl 6-hydroxy-4-[(4-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate
CID 118738689

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (CID 70709340) is 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2F)CC(O)C1.
What is the InChIKey of 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The InChIKey is USOCHPCVHWGPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4N2O2/c1-10(22)21-5-4-20(8-13(23)9-21)7-11-2-3-12(6-14(11)16)15(17,18)19/h2-3,6,13,23H,4-5,7-9H2,1H3.
What are the key properties of 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone has a molecular weight of 334.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 70709340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).