(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride

C13H20ClF2NO — CID 171215785

IUPAC(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@@H](N)c1c(F)cc(OC)cc1F.Cl
InChIInChI=1S/C13H19F2NO.ClH/c1-3-4-5-6-12(16)13-10(14)7-9(17-2)8-11(13)15;/h7-8,12H,3-6,16H2,1-2H3;1H/t12-;/m1./s1
InChIKeyVZTSSUSBMUGXIW-UTONKHPSSA-N
MW279.76 g/mol
LogP3.98
Rot. Bonds6

About (1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride

(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride (PubChem CID 171215785) has the molecular formula C13H20ClF2NO and a molecular weight of 279.76 g/mol. Its IUPAC name is (1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride
PubChem CID171215785
Molecular FormulaC13H20ClF2NO
Molecular Weight279.76 g/mol
Exact Mass279.12
IUPAC Name(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@@H](N)c1c(F)cc(OC)cc1F.Cl
InChIInChI=1S/C13H19F2NO.ClH/c1-3-4-5-6-12(16)13-10(14)7-9(17-2)8-11(13)15;/h7-8,12H,3-6,16H2,1-2H3;1H/t12-;/m1./s1
InChIKeyVZTSSUSBMUGXIW-UTONKHPSSA-N
XLogP3.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine
CID 54880583
(1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine
CID 171235409
(1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171224460
(3R)-3-amino-3-(2,6-difluoro-4-methoxyphenyl)propan-1-ol;hydrochloride
CID 171215813
(2S)-2-amino-2-(2,6-difluoro-4-methoxyphenyl)ethanol;hydrochloride
CID 171215809
2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene
CID 114753540
(1R)-1-(2,4,6-trimethoxyphenyl)pentan-1-amine;hydrochloride
CID 171201038
methyl 6-amino-6-(2,6-difluoro-4-methoxyphenyl)hexanoate
CID 60964960
1-(2-fluoro-4-methoxyphenyl)heptan-1-amine
CID 81305340
(1R)-1-(2-fluoro-4-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171200074
(1S)-1-(2-fluoro-5-methoxyphenyl)hexan-1-amine
CID 171229236
1-(3,5-dimethoxyphenyl)decan-1-amine
CID 115831732

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride (CID 171215785) is (1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride is CCCCC[C@@H](N)c1c(F)cc(OC)cc1F.Cl.
What is the InChIKey of (1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride?
The InChIKey is VZTSSUSBMUGXIW-UTONKHPSSA-N. The full InChI is InChI=1S/C13H19F2NO.ClH/c1-3-4-5-6-12(16)13-10(14)7-9(17-2)8-11(13)15;/h7-8,12H,3-6,16H2,1-2H3;1H/t12-;/m1./s1.
What are the key properties of (1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride?
(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride has a molecular weight of 279.76 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride is sourced from PubChem (CID 171215785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).