2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol

C11H9FN2O3S — CID 171258822

IUPAC2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol
SMILESN[C@H](c1cccs1)c1cc(F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H9FN2O3S/c12-6-4-7(10(13)9-2-1-3-18-9)11(15)8(5-6)14(16)17/h1-5,10,15H,13H2/t10-/m0/s1
InChIKeyGUFQHODGSXWJOT-JTQLQIEISA-N
MW268.27 g/mol
LogP2.55
Rot. Bonds3

About 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol

2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol (PubChem CID 171258822) has the molecular formula C11H9FN2O3S and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol
PubChem CID171258822
Molecular FormulaC11H9FN2O3S
Molecular Weight268.27 g/mol
Exact Mass268.03
IUPAC Name2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol
SMILESN[C@H](c1cccs1)c1cc(F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H9FN2O3S/c12-6-4-7(10(13)9-2-1-3-18-9)11(15)8(5-6)14(16)17/h1-5,10,15H,13H2/t10-/m0/s1
InChIKeyGUFQHODGSXWJOT-JTQLQIEISA-N
XLogP2.55
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-(5-fluoro-2-nitrophenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171206029
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171259163
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171258039
2-[(R)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol
CID 171256027
2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride
CID 171259372
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol
CID 66511647
6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol
CID 171257937
2-[(R)-amino(thiophen-2-yl)methyl]-4-chloro-6-fluorophenol
CID 131418873
3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid
CID 171256128
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171257098
3-(5-fluoro-2-hydroxy-3-nitrophenyl)-2,3-dihydroxypropanamide
CID 171868869
2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol
CID 171255475

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol?
The IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol (CID 171258822) is 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol.
What is the SMILES notation for 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol?
The canonical SMILES for 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol is N[C@H](c1cccs1)c1cc(F)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol?
The InChIKey is GUFQHODGSXWJOT-JTQLQIEISA-N. The full InChI is InChI=1S/C11H9FN2O3S/c12-6-4-7(10(13)9-2-1-3-18-9)11(15)8(5-6)14(16)17/h1-5,10,15H,13H2/t10-/m0/s1.
What are the key properties of 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol?
2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol has a molecular weight of 268.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol is sourced from PubChem (CID 171258822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).