2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol

C9H9F3N2O3 — CID 171217267

IUPAC2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol
SMILESN[C@@H](CC(F)(F)F)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)4-7(13)6-3-5(14(16)17)1-2-8(6)15/h1-3,7,15H,4,13H2/t7-/m0/s1
InChIKeyBRRIFZWUQTZJSZ-ZETCQYMHSA-N
MW250.18 g/mol
LogP2.25
Rot. Bonds3

About 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol

2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol (PubChem CID 171217267) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol
PubChem CID171217267
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol
SMILESN[C@@H](CC(F)(F)F)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)4-7(13)6-3-5(14(16)17)1-2-8(6)15/h1-3,7,15H,4,13H2/t7-/m0/s1
InChIKeyBRRIFZWUQTZJSZ-ZETCQYMHSA-N
XLogP2.25
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 52.25
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-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol
CID 171312782
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride
CID 171245431
2-[(1R)-1-amino-4-hydroxybutyl]-4-nitrophenol
CID 165349921
2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
CID 171217299
2-[(1S)-1-aminobutyl]-4-nitrophenol;hydrochloride
CID 171217256
2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213288
2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol
CID 131515495
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
CID 171217251
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol
CID 171235989
2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride
CID 171235990

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol?
The IUPAC name of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol (CID 171217267) is 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol.
What is the SMILES notation for 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol?
The canonical SMILES for 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol is N[C@@H](CC(F)(F)F)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol?
The InChIKey is BRRIFZWUQTZJSZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c10-9(11,12)4-7(13)6-3-5(14(16)17)1-2-8(6)15/h1-3,7,15H,4,13H2/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol?
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol has a molecular weight of 250.18 g/mol, XLogP of 2.25, 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-3,3,3-trifluoropropyl]-4-nitrophenol is sourced from PubChem (CID 171217267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).