2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride

C12H13ClFNO2S — CID 171259372

IUPAC2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride
SMILESCOc1cc(F)cc([C@H](N)c2cccs2)c1O.Cl
InChIInChI=1S/C12H12FNO2S.ClH/c1-16-9-6-7(13)5-8(12(9)15)11(14)10-3-2-4-17-10;/h2-6,11,15H,14H2,1H3;1H/t11-;/m0./s1
InChIKeyIJPKNYBUZTZFKG-MERQFXBCSA-N
MW289.76 g/mol
LogP3.07
Rot. Bonds3

About 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride

2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride (PubChem CID 171259372) has the molecular formula C12H13ClFNO2S and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride
PubChem CID171259372
Molecular FormulaC12H13ClFNO2S
Molecular Weight289.76 g/mol
Exact Mass289.03
IUPAC Name2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride
SMILESCOc1cc(F)cc([C@H](N)c2cccs2)c1O.Cl
InChIInChI=1S/C12H12FNO2S.ClH/c1-16-9-6-7(13)5-8(12(9)15)11(14)10-3-2-4-17-10;/h2-6,11,15H,14H2,1H3;1H/t11-;/m0./s1
InChIKeyIJPKNYBUZTZFKG-MERQFXBCSA-N
XLogP3.07
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol
CID 171256027
2-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171232515
(5-fluoro-2-methoxyphenyl)-thiophen-2-ylmethanamine
CID 43464539
2-[(R)-amino(thiophen-2-yl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171253754
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171257098
(2-methoxyphenyl)-thiophen-2-ylmethanamine
CID 43186740
2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol
CID 171258822
(S)-(2-fluoro-4-methoxyphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171200089
2-[(R)-amino(thiophen-2-yl)methyl]-5-methoxyphenol;hydrochloride
CID 171220205
4-[(S)-amino(thiophen-2-yl)methyl]-2-methoxyphenol;hydrochloride
CID 171203101
(S)-(4-bromo-2,5-dimethoxyphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171214723
2-[(1R)-1-amino-2-fluoroethyl]-4-fluoro-6-methoxyphenol
CID 131154819

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride (CID 171259372) is 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride is COc1cc(F)cc([C@H](N)c2cccs2)c1O.Cl.
What is the InChIKey of 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride?
The InChIKey is IJPKNYBUZTZFKG-MERQFXBCSA-N. The full InChI is InChI=1S/C12H12FNO2S.ClH/c1-16-9-6-7(13)5-8(12(9)15)11(14)10-3-2-4-17-10;/h2-6,11,15H,14H2,1H3;1H/t11-;/m0./s1.
What are the key properties of 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride?
2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride has a molecular weight of 289.76 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171259372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).