2-[4-(trifluoromethyl)phenoxy]azepan-4-ol

C13H16F3NO2 — CID 70544647

IUPAC2-[4-(trifluoromethyl)phenoxy]azepan-4-ol
SMILESOC1CCCNC(Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H16F3NO2/c14-13(15,16)9-3-5-11(6-4-9)19-12-8-10(18)2-1-7-17-12/h3-6,10,12,17-18H,1-2,7-8H2
InChIKeyZSDTWGNNLXEQJJ-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.54
Rot. Bonds2

About 2-[4-(trifluoromethyl)phenoxy]azepan-4-ol

2-[4-(trifluoromethyl)phenoxy]azepan-4-ol (PubChem CID 70544647) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenoxy]azepan-4-ol.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenoxy]azepan-4-ol
PubChem CID70544647
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2-[4-(trifluoromethyl)phenoxy]azepan-4-ol
SMILESOC1CCCNC(Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H16F3NO2/c14-13(15,16)9-3-5-11(6-4-9)19-12-8-10(18)2-1-7-17-12/h3-6,10,12,17-18H,1-2,7-8H2
InChIKeyZSDTWGNNLXEQJJ-UHFFFAOYSA-N
XLogP2.54
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 29080750
4-(4-(Trifluoromethyl)phenoxy)piperidine
CID 3688392
1-(Methylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 43150604
4-(4-Methylphenoxy)-1-(propan-2-ylamino)butan-2-ol;hydrochloride
CID 45262281
r(-)-Fluoxetine
CID 68299990
(3S)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 129711274
Methylfluoxetine
CID 129724525
(3S)-3-[(1S)-cyclohexa-2,4-dien-1-yl]-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 129826623
(3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 129850454
(3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 129856606
Fluoxetine chlorhydrate
CID 129864610
FluoFluoxetin
CID 129649785

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenoxy]azepan-4-ol?
The IUPAC name of 2-[4-(trifluoromethyl)phenoxy]azepan-4-ol (CID 70544647) is 2-[4-(trifluoromethyl)phenoxy]azepan-4-ol.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenoxy]azepan-4-ol?
The canonical SMILES for 2-[4-(trifluoromethyl)phenoxy]azepan-4-ol is OC1CCCNC(Oc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenoxy]azepan-4-ol?
The InChIKey is ZSDTWGNNLXEQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c14-13(15,16)9-3-5-11(6-4-9)19-12-8-10(18)2-1-7-17-12/h3-6,10,12,17-18H,1-2,7-8H2.
What are the key properties of 2-[4-(trifluoromethyl)phenoxy]azepan-4-ol?
2-[4-(trifluoromethyl)phenoxy]azepan-4-ol has a molecular weight of 275.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenoxy]azepan-4-ol is sourced from PubChem (CID 70544647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).