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

C13H17F3N2O — CID 115101714

IUPAC2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCNCC1C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)12-8-17-6-3-7-18(12)9-10-4-1-2-5-11(10)19/h1-2,4-5,12,17,19H,3,6-9H2
InChIKeyJYOLHWGBNDWGPY-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.12
Rot. Bonds2

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

2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol (PubChem CID 115101714) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol
PubChem CID115101714
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCNCC1C(F)(F)F
InChIInChI=1S/C13H17F3N2O/c14-13(15,16)12-8-17-6-3-7-18(12)9-10-4-1-2-5-11(10)19/h1-2,4-5,12,17,19H,3,6-9H2
InChIKeyJYOLHWGBNDWGPY-UHFFFAOYSA-N
XLogP2.12
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[2-(trifluoromethyl)-1,4-diazepan-1-yl]ethanol
CID 115101625
1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane
CID 115101708
4-[(2-hydroxyphenyl)methyl]-5-(trifluoromethyl)piperazin-2-one
CID 115101452
1-(thiolan-2-ylmethyl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101678
1-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)piperazine
CID 115101353
1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101727
2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol
CID 175050449
1-benzyl-3-hydroxy-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyridin-2-one
CID 162561019
4-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)piperazin-2-one
CID 115101451
(2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide
CID 170281869
1-benzyl-2-methyl-7-(trifluoromethyl)-1,4-diazepane
CID 82667409
2-(pyrrolidin-3-ylmethyl)phenol
CID 82599560

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol?
The IUPAC name of 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol (CID 115101714) is 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol?
The canonical SMILES for 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol is Oc1ccccc1CN1CCCNCC1C(F)(F)F.
What is the InChIKey of 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol?
The InChIKey is JYOLHWGBNDWGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c14-13(15,16)12-8-17-6-3-7-18(12)9-10-4-1-2-5-11(10)19/h1-2,4-5,12,17,19H,3,6-9H2.
What are the key properties of 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol?
2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol has a molecular weight of 274.29 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)-1,4-diazepan-1-yl]methyl]phenol is sourced from PubChem (CID 115101714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).