(1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride

C13H20ClF2N — CID 171229559

IUPAC(1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1c(F)ccc(C)c1F.Cl
InChIInChI=1S/C13H19F2N.ClH/c1-3-4-5-6-11(16)12-10(14)8-7-9(2)13(12)15;/h7-8,11H,3-6,16H2,1-2H3;1H/t11-;/m0./s1
InChIKeyAUAGFHBKZROIPZ-MERQFXBCSA-N
MW263.76 g/mol
LogP4.28
Rot. Bonds5

About (1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride

(1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride (PubChem CID 171229559) has the molecular formula C13H20ClF2N and a molecular weight of 263.76 g/mol. Its IUPAC name is (1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride
PubChem CID171229559
Molecular FormulaC13H20ClF2N
Molecular Weight263.76 g/mol
Exact Mass263.13
IUPAC Name(1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1c(F)ccc(C)c1F.Cl
InChIInChI=1S/C13H19F2N.ClH/c1-3-4-5-6-11(16)12-10(14)8-7-9(2)13(12)15;/h7-8,11H,3-6,16H2,1-2H3;1H/t11-;/m0./s1
InChIKeyAUAGFHBKZROIPZ-MERQFXBCSA-N
XLogP4.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.76
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluoro-3-methylphenyl)hexan-1-amine
CID 115837632
(1R)-1-(2,3,6-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205100
(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171229550
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)pentan-1-amine;hydrochloride
CID 171209145
1-(2,6-difluoro-3-methylphenyl)oct-7-en-1-amine
CID 107011543
1-(2,6-difluoro-3-methylphenyl)hexylhydrazine
CID 105294572
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
(2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171209975
(1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171224460
1-(2,6-difluoro-3-methylphenyl)ethane-1,2-diamine
CID 55272041
1-(2,6-difluoro-3-methylphenyl)-N-methylheptan-1-amine
CID 115833762
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209954

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride (CID 171229559) is (1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride is CCCCC[C@H](N)c1c(F)ccc(C)c1F.Cl.
What is the InChIKey of (1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride?
The InChIKey is AUAGFHBKZROIPZ-MERQFXBCSA-N. The full InChI is InChI=1S/C13H19F2N.ClH/c1-3-4-5-6-11(16)12-10(14)8-7-9(2)13(12)15;/h7-8,11H,3-6,16H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride?
(1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride has a molecular weight of 263.76 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride is sourced from PubChem (CID 171229559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).