3-[(3,5-difluorophenyl)methyl]azepane

C13H17F2N — CID 105411836

IUPAC3-[(3,5-difluorophenyl)methyl]azepane
SMILESFc1cc(F)cc(CC2CCCCNC2)c1
InChIInChI=1S/C13H17F2N/c14-12-6-11(7-13(15)8-12)5-10-3-1-2-4-16-9-10/h6-8,10,16H,1-5,9H2
InChIKeyHRZASQPLNJRQMY-UHFFFAOYSA-N
MW225.28 g/mol
LogP2.90
Rot. Bonds2

About 3-[(3,5-difluorophenyl)methyl]azepane

3-[(3,5-difluorophenyl)methyl]azepane (PubChem CID 105411836) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]azepane.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]azepane
PubChem CID105411836
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name3-[(3,5-difluorophenyl)methyl]azepane
SMILESFc1cc(F)cc(CC2CCCCNC2)c1
InChIInChI=1S/C13H17F2N/c14-12-6-11(7-13(15)8-12)5-10-3-1-2-4-16-9-10/h6-8,10,16H,1-5,9H2
InChIKeyHRZASQPLNJRQMY-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,5-difluorophenyl)-3-piperidin-3-ylpropan-2-one
CID 105411916
3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine
CID 105409667
4-[(3,5-difluorophenyl)methyl]piperidine;hydrochloride
CID 86007003
3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine
CID 84780627
2,4-difluoro-6-(piperidin-3-ylmethyl)phenol
CID 84791352
3-[(7-fluoro-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117346793
4-(azepan-3-ylmethyl)aniline
CID 131866248
[4-(azepan-3-ylmethyl)phenyl]methanol
CID 104680736
2-(3,5-difluorophenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 80555516
2-[(3,5-difluorophenyl)methyl]piperidine
CID 62791911
3-[(5-methylthiophen-3-yl)methyl]azepane
CID 130558865
(3R)-3-[(4-fluorophenyl)methyl]pyrrolidine
CID 86309434

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]azepane?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]azepane (CID 105411836) is 3-[(3,5-difluorophenyl)methyl]azepane.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]azepane?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]azepane is Fc1cc(F)cc(CC2CCCCNC2)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]azepane?
The InChIKey is HRZASQPLNJRQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N/c14-12-6-11(7-13(15)8-12)5-10-3-1-2-4-16-9-10/h6-8,10,16H,1-5,9H2.
What are the key properties of 3-[(3,5-difluorophenyl)methyl]azepane?
3-[(3,5-difluorophenyl)methyl]azepane has a molecular weight of 225.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]azepane is sourced from PubChem (CID 105411836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).