3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride

C9H12ClFN2O3 — CID 170874535

IUPAC3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
SMILESCl.NC(CCO)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C9H11FN2O3.ClH/c10-8-2-1-6(12(14)15)5-7(8)9(11)3-4-13;/h1-2,5,9,13H,3-4,11H2;1H
InChIKeyKLYCGFCDUKBIIQ-UHFFFAOYSA-N
MW250.66 g/mol
LogP1.54
Rot. Bonds4

About 3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride

3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride (PubChem CID 170874535) has the molecular formula C9H12ClFN2O3 and a molecular weight of 250.66 g/mol. Its IUPAC name is 3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
PubChem CID170874535
Molecular FormulaC9H12ClFN2O3
Molecular Weight250.66 g/mol
Exact Mass250.05
IUPAC Name3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
SMILESCl.NC(CCO)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C9H11FN2O3.ClH/c10-8-2-1-6(12(14)15)5-7(8)9(11)3-4-13;/h1-2,5,9,13H,3-4,11H2;1H
InChIKeyKLYCGFCDUKBIIQ-UHFFFAOYSA-N
XLogP1.54
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride
CID 171205964
(1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171225556
(1R)-1-(2-fluoro-5-nitrophenyl)hexan-1-amine
CID 171205955
(1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171205958
2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
CID 171217299
(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
CID 171225529
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241616
(1R)-2-cyclopropyl-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 171205959
(2R)-2-amino-2-(2-fluoro-4-nitrophenyl)ethanol
CID 66514219
2-[(1R)-1-amino-4-hydroxybutyl]-4-nitrophenol
CID 165349921
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propan-1-ol;hydrochloride
CID 171204045

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride?
The IUPAC name of 3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride (CID 170874535) is 3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for 3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride?
The canonical SMILES for 3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride is Cl.NC(CCO)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride?
The InChIKey is KLYCGFCDUKBIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O3.ClH/c10-8-2-1-6(12(14)15)5-7(8)9(11)3-4-13;/h1-2,5,9,13H,3-4,11H2;1H.
What are the key properties of 3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride?
3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride has a molecular weight of 250.66 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 170874535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).