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

C11H10ClFN2O3S — CID 171258039

IUPAC2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride
SMILESCl.N[C@H](c1cccs1)c1cc([N+](=O)[O-])cc(F)c1O
InChIInChI=1S/C11H9FN2O3S.ClH/c12-8-5-6(14(16)17)4-7(11(8)15)10(13)9-2-1-3-18-9;/h1-5,10,15H,13H2;1H/t10-;/m0./s1
InChIKeyVCNAOLONQPSWRX-PPHPATTJSA-N
MW304.73 g/mol
LogP2.97
Rot. Bonds3

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

2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride (PubChem CID 171258039) has the molecular formula C11H10ClFN2O3S and a molecular weight of 304.73 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride
PubChem CID171258039
Molecular FormulaC11H10ClFN2O3S
Molecular Weight304.73 g/mol
Exact Mass304.01
IUPAC Name2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride
SMILESCl.N[C@H](c1cccs1)c1cc([N+](=O)[O-])cc(F)c1O
InChIInChI=1S/C11H9FN2O3S.ClH/c12-8-5-6(14(16)17)4-7(11(8)15)10(13)9-2-1-3-18-9;/h1-5,10,15H,13H2;1H/t10-;/m0./s1
InChIKeyVCNAOLONQPSWRX-PPHPATTJSA-N
XLogP2.97
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.97
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

2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol
CID 171258822
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-[(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-(1-aminoethyl)-6-fluoro-4-nitrophenol
CID 117289050
3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171257764
(S)-(5-fluoro-2-nitrophenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171206029
2-[(1R)-1,2-diaminoethyl]-6-fluoro-4-nitrophenol
CID 66517594
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171259163
6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol
CID 171257937
2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol
CID 131529653

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride (CID 171258039) is 2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride is Cl.N[C@H](c1cccs1)c1cc([N+](=O)[O-])cc(F)c1O.
What is the InChIKey of 2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride?
The InChIKey is VCNAOLONQPSWRX-PPHPATTJSA-N. The full InChI is InChI=1S/C11H9FN2O3S.ClH/c12-8-5-6(14(16)17)4-7(11(8)15)10(13)9-2-1-3-18-9;/h1-5,10,15H,13H2;1H/t10-;/m0./s1.
What are the key properties of 2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride?
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride has a molecular weight of 304.73 g/mol, XLogP of 2.97, 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]-6-fluoro-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171258039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).