2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol

C9H11FN2O3 — CID 131529653

IUPAC2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol
SMILESCC[C@H](N)c1cc([N+](=O)[O-])cc(F)c1O
InChIInChI=1S/C9H11FN2O3/c1-2-8(11)6-3-5(12(14)15)4-7(10)9(6)13/h3-4,8,13H,2,11H2,1H3/t8-/m0/s1
InChIKeyHAMQCKBBSMJGGX-QMMMGPOBSA-N
MW214.20 g/mol
LogP1.85
Rot. Bonds3

About 2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol

2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol (PubChem CID 131529653) has the molecular formula C9H11FN2O3 and a molecular weight of 214.20 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol
PubChem CID131529653
Molecular FormulaC9H11FN2O3
Molecular Weight214.20 g/mol
Exact Mass214.08
IUPAC Name2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol
SMILESCC[C@H](N)c1cc([N+](=O)[O-])cc(F)c1O
InChIInChI=1S/C9H11FN2O3/c1-2-8(11)6-3-5(12(14)15)4-7(10)9(6)13/h3-4,8,13H,2,11H2,1H3/t8-/m0/s1
InChIKeyHAMQCKBBSMJGGX-QMMMGPOBSA-N
XLogP1.85
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 ≤ 51.85
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)-1,2-diaminoethyl]-6-fluoro-4-nitrophenol
CID 66517594
2-(1-aminoethyl)-6-fluoro-4-nitrophenol
CID 117289050
2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171254684
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
CID 171254705
ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride
CID 171258022
methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate
CID 117364125
2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171301477
2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride
CID 171255924
3-[(1S)-1-aminopropyl]-5-nitro-1H-pyridin-2-one
CID 130644884
methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171254677
2-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232884
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171258039

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol?
The IUPAC name of 2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol (CID 131529653) is 2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol is CC[C@H](N)c1cc([N+](=O)[O-])cc(F)c1O.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol?
The InChIKey is HAMQCKBBSMJGGX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11FN2O3/c1-2-8(11)6-3-5(12(14)15)4-7(10)9(6)13/h3-4,8,13H,2,11H2,1H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol?
2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol has a molecular weight of 214.20 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol is sourced from PubChem (CID 131529653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).