(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride

C12H16ClF2NO2 — CID 171235309

IUPAC(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
SMILESCCCC[C@H](N)c1ccc2c(c1)OC(F)(F)O2.Cl
InChIInChI=1S/C12H15F2NO2.ClH/c1-2-3-4-9(15)8-5-6-10-11(7-8)17-12(13,14)16-10;/h5-7,9H,2-4,15H2,1H3;1H/t9-;/m0./s1
InChIKeyFEQBQEFXKOCXNM-FVGYRXGTSA-N
MW279.71 g/mol
LogP3.62
Rot. Bonds4

About (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride

(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride (PubChem CID 171235309) has the molecular formula C12H16ClF2NO2 and a molecular weight of 279.71 g/mol. Its IUPAC name is (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
PubChem CID171235309
Molecular FormulaC12H16ClF2NO2
Molecular Weight279.71 g/mol
Exact Mass279.08
IUPAC Name(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
SMILESCCCC[C@H](N)c1ccc2c(c1)OC(F)(F)O2.Cl
InChIInChI=1S/C12H15F2NO2.ClH/c1-2-3-4-9(15)8-5-6-10-11(7-8)17-12(13,14)16-10;/h5-7,9H,2-4,15H2,1H3;1H/t9-;/m0./s1
InChIKeyFEQBQEFXKOCXNM-FVGYRXGTSA-N
XLogP3.62
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride
CID 171215670
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride
CID 171235298
2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
CID 77129930
2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole
CID 134360540
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
(3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile
CID 91980210
(1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine
CID 171235314
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171244888
(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171271596
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride
CID 171308434
1-(4-fluorophenyl)pentan-1-amine;hydrochloride
CID 86262916
(S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 162344490

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride (CID 171235309) is (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride is CCCC[C@H](N)c1ccc2c(c1)OC(F)(F)O2.Cl.
What is the InChIKey of (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride?
The InChIKey is FEQBQEFXKOCXNM-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H15F2NO2.ClH/c1-2-3-4-9(15)8-5-6-10-11(7-8)17-12(13,14)16-10;/h5-7,9H,2-4,15H2,1H3;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride?
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride has a molecular weight of 279.71 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride is sourced from PubChem (CID 171235309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).