2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride

C8H9Cl2FN2O3 — CID 171258755

IUPAC2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride
SMILESCl.N[C@H](CF)c1c([N+](=O)[O-])ccc(Cl)c1O
InChIInChI=1S/C8H8ClFN2O3.ClH/c9-4-1-2-6(12(14)15)7(8(4)13)5(11)3-10;/h1-2,5,13H,3,11H2;1H/t5-;/m1./s1
InChIKeyLBZDXQOBUNCBOR-NUBCRITNSA-N
MW271.07 g/mol
LogP2.34
Rot. Bonds3

About 2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride

2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride (PubChem CID 171258755) has the molecular formula C8H9Cl2FN2O3 and a molecular weight of 271.07 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride
PubChem CID171258755
Molecular FormulaC8H9Cl2FN2O3
Molecular Weight271.07 g/mol
Exact Mass270.00
IUPAC Name2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride
SMILESCl.N[C@H](CF)c1c([N+](=O)[O-])ccc(Cl)c1O
InChIInChI=1S/C8H8ClFN2O3.ClH/c9-4-1-2-6(12(14)15)7(8(4)13)5(11)3-10;/h1-2,5,13H,3,11H2;1H/t5-;/m1./s1
InChIKeyLBZDXQOBUNCBOR-NUBCRITNSA-N
XLogP2.34
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1R)-1-amino-2-hydroxyethyl]-6-chloro-3-nitrophenol
CID 131505079
2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride
CID 171258754
2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol
CID 131613871
2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol
CID 131383188
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride
CID 171258788
(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethanamine;hydrochloride
CID 171225891
(2R)-2-amino-2-(2,6-dichloro-3-nitrophenyl)ethanol
CID 66515503
3-chloro-2-(chloromethyl)-6-nitrophenol
CID 154191043
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171258673
5-(1-amino-2-fluoroethyl)-2-nitrophenol
CID 131057445
2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride
CID 171256337
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol
CID 171258672

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride (CID 171258755) is 2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride is Cl.N[C@H](CF)c1c([N+](=O)[O-])ccc(Cl)c1O.
What is the InChIKey of 2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride?
The InChIKey is LBZDXQOBUNCBOR-NUBCRITNSA-N. The full InChI is InChI=1S/C8H8ClFN2O3.ClH/c9-4-1-2-6(12(14)15)7(8(4)13)5(11)3-10;/h1-2,5,13H,3,11H2;1H/t5-;/m1./s1.
What are the key properties of 2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride?
2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride has a molecular weight of 271.07 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride is sourced from PubChem (CID 171258755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).