2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol

C9H11FN2O3 — CID 131613871

IUPAC2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol
SMILESCc1ccc([N+](=O)[O-])c([C@H](N)CF)c1O
InChIInChI=1S/C9H11FN2O3/c1-5-2-3-7(12(14)15)8(9(5)13)6(11)4-10/h2-3,6,13H,4,11H2,1H3/t6-/m1/s1
InChIKeyYWJKXDGVVCJBCR-ZCFIWIBFSA-N
MW214.20 g/mol
LogP1.58
Rot. Bonds3

About 2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol

2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol (PubChem CID 131613871) has the molecular formula C9H11FN2O3 and a molecular weight of 214.20 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol
PubChem CID131613871
Molecular FormulaC9H11FN2O3
Molecular Weight214.20 g/mol
Exact Mass214.08
IUPAC Name2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol
SMILESCc1ccc([N+](=O)[O-])c([C@H](N)CF)c1O
InChIInChI=1S/C9H11FN2O3/c1-5-2-3-7(12(14)15)8(9(5)13)6(11)4-10/h2-3,6,13H,4,11H2,1H3/t6-/m1/s1
InChIKeyYWJKXDGVVCJBCR-ZCFIWIBFSA-N
XLogP1.58
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 51.58
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-3-methylbutyl]-6-methyl-3-nitrophenol
CID 171258672
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171258673
2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol
CID 171255300
2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride
CID 171258755
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171255326
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methyl-6-nitrophenyl)propanoate
CID 171258637
2-[(R)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
CID 171258648
2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
CID 171255305
3-methyl-6-nitrobenzene-1,2-diol
CID 45121162
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol
CID 171258660
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171299205
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301685

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol?
The IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol (CID 131613871) is 2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol.
What is the SMILES notation for 2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol?
The canonical SMILES for 2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol is Cc1ccc([N+](=O)[O-])c([C@H](N)CF)c1O.
What is the InChIKey of 2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol?
The InChIKey is YWJKXDGVVCJBCR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11FN2O3/c1-5-2-3-7(12(14)15)8(9(5)13)6(11)4-10/h2-3,6,13H,4,11H2,1H3/t6-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol?
2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol has a molecular weight of 214.20 g/mol, XLogP of 1.58, 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-methyl-3-nitrophenol is sourced from PubChem (CID 131613871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).