(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride

C13H16ClF2NO3 — CID 171244891

IUPAC(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1ccc2c(c1)OC(F)(F)O2)C1CCOCC1
InChIInChI=1S/C13H15F2NO3.ClH/c14-13(15)18-10-2-1-9(7-11(10)19-13)12(16)8-3-5-17-6-4-8;/h1-2,7-8,12H,3-6,16H2;1H/t12-;/m0./s1
InChIKeyHNYDEACULIPXEG-YDALLXLXSA-N
MW307.72 g/mol
LogP2.86
Rot. Bonds2

About (S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride

(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride (PubChem CID 171244891) has the molecular formula C13H16ClF2NO3 and a molecular weight of 307.72 g/mol. Its IUPAC name is (S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride
PubChem CID171244891
Molecular FormulaC13H16ClF2NO3
Molecular Weight307.72 g/mol
Exact Mass307.08
IUPAC Name(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1ccc2c(c1)OC(F)(F)O2)C1CCOCC1
InChIInChI=1S/C13H15F2NO3.ClH/c14-13(15)18-10-2-1-9(7-11(10)19-13)12(16)8-3-5-17-6-4-8;/h1-2,7-8,12H,3-6,16H2;1H/t12-;/m0./s1
InChIKeyHNYDEACULIPXEG-YDALLXLXSA-N
XLogP2.86
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.72
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 162344490
(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 171215690
(1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine
CID 171235314
(1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride
CID 171271590
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120784707
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride
CID 171251622
(R)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247844
(R)-naphthalen-2-yl(oxan-4-yl)methanamine;hydrochloride
CID 171246772
(S)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891777
(R)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891776
(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
CID 171249564
(3,4-dichlorophenyl)-(oxan-4-yl)methanamine
CID 62906187

Frequently Asked Questions

What is the IUPAC name of (S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride?
The IUPAC name of (S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride (CID 171244891) is (S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride.
What is the SMILES notation for (S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride?
The canonical SMILES for (S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride is Cl.N[C@H](c1ccc2c(c1)OC(F)(F)O2)C1CCOCC1.
What is the InChIKey of (S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride?
The InChIKey is HNYDEACULIPXEG-YDALLXLXSA-N. The full InChI is InChI=1S/C13H15F2NO3.ClH/c14-13(15)18-10-2-1-9(7-11(10)19-13)12(16)8-3-5-17-6-4-8;/h1-2,7-8,12H,3-6,16H2;1H/t12-;/m0./s1.
What are the key properties of (S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride?
(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride has a molecular weight of 307.72 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 171244891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).