(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride

C13H18ClF2NO2 — CID 171227428

IUPAC(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1cccc2c1OC(F)(F)O2.Cl
InChIInChI=1S/C13H17F2NO2.ClH/c1-2-3-4-7-10(16)9-6-5-8-11-12(9)18-13(14,15)17-11;/h5-6,8,10H,2-4,7,16H2,1H3;1H/t10-;/m0./s1
InChIKeyNYKPYDFNWKEBSQ-PPHPATTJSA-N
MW293.74 g/mol
LogP4.01
Rot. Bonds5

About (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride

(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride (PubChem CID 171227428) has the molecular formula C13H18ClF2NO2 and a molecular weight of 293.74 g/mol. Its IUPAC name is (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride
PubChem CID171227428
Molecular FormulaC13H18ClF2NO2
Molecular Weight293.74 g/mol
Exact Mass293.10
IUPAC Name(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1cccc2c1OC(F)(F)O2.Cl
InChIInChI=1S/C13H17F2NO2.ClH/c1-2-3-4-7-10(16)9-6-5-8-11-12(9)18-13(14,15)17-11;/h5-6,8,10H,2-4,7,16H2,1H3;1H/t10-;/m0./s1
InChIKeyNYKPYDFNWKEBSQ-PPHPATTJSA-N
XLogP4.01
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine
CID 171207840
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine
CID 171207838
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine
CID 171207850
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine
CID 171207870
(3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride
CID 171260494
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride
CID 171207846
(1R,2S)-2-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 96804211
(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride
CID 162344369
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pentyl]piperazine
CID 171165567
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171235309
1-[2-(trifluoromethyl)phenyl]decan-1-amine
CID 115831210
(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methylethanamine
CID 91980144

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride (CID 171227428) is (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride is CCCCC[C@H](N)c1cccc2c1OC(F)(F)O2.Cl.
What is the InChIKey of (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride?
The InChIKey is NYKPYDFNWKEBSQ-PPHPATTJSA-N. The full InChI is InChI=1S/C13H17F2NO2.ClH/c1-2-3-4-7-10(16)9-6-5-8-11-12(9)18-13(14,15)17-11;/h5-6,8,10H,2-4,7,16H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride?
(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride has a molecular weight of 293.74 g/mol, XLogP of 4.01, 5 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-4-yl)hexan-1-amine;hydrochloride is sourced from PubChem (CID 171227428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).