4-[2-(trifluoromethoxy)phenyl]azepane

C13H16F3NO — CID 83262241

IUPAC4-[2-(trifluoromethoxy)phenyl]azepane
SMILESFC(F)(F)Oc1ccccc1C1CCCNCC1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)18-12-6-2-1-5-11(12)10-4-3-8-17-9-7-10/h1-2,5-6,10,17H,3-4,7-9H2
InChIKeyXROAQKUFVQDUHR-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.44
Rot. Bonds2

About 4-[2-(trifluoromethoxy)phenyl]azepane

4-[2-(trifluoromethoxy)phenyl]azepane (PubChem CID 83262241) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-[2-(trifluoromethoxy)phenyl]azepane.

Molecular Properties

Compound Name4-[2-(trifluoromethoxy)phenyl]azepane
PubChem CID83262241
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name4-[2-(trifluoromethoxy)phenyl]azepane
SMILESFC(F)(F)Oc1ccccc1C1CCCNCC1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)18-12-6-2-1-5-11(12)10-4-3-8-17-9-7-10/h1-2,5-6,10,17H,3-4,7-9H2
InChIKeyXROAQKUFVQDUHR-UHFFFAOYSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(trifluoromethoxy)phenyl]piperidine
CID 58808055
4-[4-methyl-2-(trifluoromethoxy)phenyl]piperidine
CID 166120324
(3R)-3-(2-piperidin-4-ylphenoxy)piperidine
CID 58817373
4-(2-methoxyphenyl)piperidine
CID 544738
4-(2-cyclopentyloxyphenyl)piperidine
CID 156722248
3-[2-(trifluoromethoxy)phenyl]cyclopentan-1-amine
CID 64505049
3-methyl-5-[2-(trifluoromethoxy)phenyl]piperidine
CID 115375237
4-(2,3-difluorophenyl)azepane
CID 83262443
4-(2-ethenoxyphenyl)piperidine
CID 143297729
3-[2-(trifluoromethoxy)phenyl]cyclopentan-1-one
CID 64521913
2-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidine
CID 174787817
(2R)-2-[2-(trifluoromethoxy)phenyl]oxirane
CID 83128862

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethoxy)phenyl]azepane?
The IUPAC name of 4-[2-(trifluoromethoxy)phenyl]azepane (CID 83262241) is 4-[2-(trifluoromethoxy)phenyl]azepane.
What is the SMILES notation for 4-[2-(trifluoromethoxy)phenyl]azepane?
The canonical SMILES for 4-[2-(trifluoromethoxy)phenyl]azepane is FC(F)(F)Oc1ccccc1C1CCCNCC1.
What is the InChIKey of 4-[2-(trifluoromethoxy)phenyl]azepane?
The InChIKey is XROAQKUFVQDUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c14-13(15,16)18-12-6-2-1-5-11(12)10-4-3-8-17-9-7-10/h1-2,5-6,10,17H,3-4,7-9H2.
What are the key properties of 4-[2-(trifluoromethoxy)phenyl]azepane?
4-[2-(trifluoromethoxy)phenyl]azepane has a molecular weight of 259.27 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethoxy)phenyl]azepane is sourced from PubChem (CID 83262241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).