2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol

C12H15F3N2O — CID 84729581

IUPAC2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol
SMILESOc1ccccc1N1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)9-7-16-5-6-17(8-9)10-3-1-2-4-11(10)18/h1-4,9,16,18H,5-8H2
InChIKeyGZYXBFYIGYTMOL-UHFFFAOYSA-N
MW260.26 g/mol
LogP1.98
Rot. Bonds1

About 2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol

2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol (PubChem CID 84729581) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol.

Molecular Properties

Compound Name2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol
PubChem CID84729581
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol
SMILESOc1ccccc1N1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)9-7-16-5-6-17(8-9)10-3-1-2-4-11(10)18/h1-4,9,16,18H,5-8H2
InChIKeyGZYXBFYIGYTMOL-UHFFFAOYSA-N
XLogP1.98
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol?
The IUPAC name of 2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol (CID 84729581) is 2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol.
What is the SMILES notation for 2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol?
The canonical SMILES for 2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol is Oc1ccccc1N1CCNCC(C(F)(F)F)C1.
What is the InChIKey of 2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol?
The InChIKey is GZYXBFYIGYTMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c13-12(14,15)9-7-16-5-6-17(8-9)10-3-1-2-4-11(10)18/h1-4,9,16,18H,5-8H2.
What are the key properties of 2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol?
2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol has a molecular weight of 260.26 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(trifluoromethyl)-1,4-diazepan-1-yl]phenol is sourced from PubChem (CID 84729581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).