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

C9H10F2N2O3 — CID 171312782

IUPAC2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol
SMILESN[C@@H](CC(F)F)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H10F2N2O3/c10-9(11)4-7(12)6-3-5(13(15)16)1-2-8(6)14/h1-3,7,9,14H,4,12H2/t7-/m0/s1
InChIKeyUBZCCNZFASVFMK-ZETCQYMHSA-N
MW232.19 g/mol
LogP1.96
Rot. Bonds4

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

2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol (PubChem CID 171312782) has the molecular formula C9H10F2N2O3 and a molecular weight of 232.19 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol
PubChem CID171312782
Molecular FormulaC9H10F2N2O3
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Name2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol
SMILESN[C@@H](CC(F)F)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H10F2N2O3/c10-9(11)4-7(12)6-3-5(13(15)16)1-2-8(6)14/h1-3,7,9,14H,4,12H2/t7-/m0/s1
InChIKeyUBZCCNZFASVFMK-ZETCQYMHSA-N
XLogP1.96
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 51.96
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-3,3,3-trifluoropropyl]-4-nitrophenol
CID 171217267
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-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
CID 171217251
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol
CID 131546874
2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride
CID 171245431
2-[(1S)-1-aminoprop-2-enyl]-4-nitrophenol
CID 130614433
4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride
CID 171312862
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride
CID 171260784

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol?
The IUPAC name of 2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol (CID 171312782) is 2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol.
What is the SMILES notation for 2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol?
The canonical SMILES for 2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol is N[C@@H](CC(F)F)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol?
The InChIKey is UBZCCNZFASVFMK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10F2N2O3/c10-9(11)4-7(12)6-3-5(13(15)16)1-2-8(6)14/h1-3,7,9,14H,4,12H2/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol?
2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol has a molecular weight of 232.19 g/mol, XLogP of 1.96, 4 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-difluoropropyl]-4-nitrophenol is sourced from PubChem (CID 171312782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).