1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

C15H18F4N2O2 — CID 70780395

IUPAC1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(C(F)(F)F)c(F)c2)CC(O)C1
InChIInChI=1S/C15H18F4N2O2/c1-10(22)21-5-4-20(8-12(23)9-21)7-11-2-3-13(14(16)6-11)15(17,18)19/h2-3,6,12,23H,4-5,7-9H2,1H3
InChIKeyVBKFRNWCSVDRMB-UHFFFAOYSA-N
MW334.31 g/mol
LogP1.87
Rot. Bonds2

About 1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (PubChem CID 70780395) has the molecular formula C15H18F4N2O2 and a molecular weight of 334.31 g/mol. Its IUPAC name is 1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
PubChem CID70780395
Molecular FormulaC15H18F4N2O2
Molecular Weight334.31 g/mol
Exact Mass334.13
IUPAC Name1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(C(F)(F)F)c(F)c2)CC(O)C1
InChIInChI=1S/C15H18F4N2O2/c1-10(22)21-5-4-20(8-12(23)9-21)7-11-2-3-13(14(16)6-11)15(17,18)19/h2-3,6,12,23H,4-5,7-9H2,1H3
InChIKeyVBKFRNWCSVDRMB-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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (CID 70780395) is 1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(C(F)(F)F)c(F)c2)CC(O)C1.
What is the InChIKey of 1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The InChIKey is VBKFRNWCSVDRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4N2O2/c1-10(22)21-5-4-20(8-12(23)9-21)7-11-2-3-13(14(16)6-11)15(17,18)19/h2-3,6,12,23H,4-5,7-9H2,1H3.
What are the key properties of 1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
1-[4-[[3-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-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 70780395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).