2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride

C10H12ClF3N2O4 — CID 171235990

IUPAC2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride
SMILESCOc1cc([N+](=O)[O-])cc([C@@H](N)CC(F)(F)F)c1O.Cl
InChIInChI=1S/C10H11F3N2O4.ClH/c1-19-8-3-5(15(17)18)2-6(9(8)16)7(14)4-10(11,12)13;/h2-3,7,16H,4,14H2,1H3;1H/t7-;/m0./s1
InChIKeyAQJBSBMOAMWBCH-FJXQXJEOSA-N
MW316.66 g/mol
LogP2.68
Rot. Bonds4

About 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride

2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride (PubChem CID 171235990) has the molecular formula C10H12ClF3N2O4 and a molecular weight of 316.66 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride
PubChem CID171235990
Molecular FormulaC10H12ClF3N2O4
Molecular Weight316.66 g/mol
Exact Mass316.04
IUPAC Name2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride
SMILESCOc1cc([N+](=O)[O-])cc([C@@H](N)CC(F)(F)F)c1O.Cl
InChIInChI=1S/C10H11F3N2O4.ClH/c1-19-8-3-5(15(17)18)2-6(9(8)16)7(14)4-10(11,12)13;/h2-3,7,16H,4,14H2,1H3;1H/t7-;/m0./s1
InChIKeyAQJBSBMOAMWBCH-FJXQXJEOSA-N
XLogP2.68
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.66
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-6-methoxy-4-nitrophenol
CID 171235989
2-[(1R)-1-amino-3-hydroxypropyl]-6-methoxy-4-nitrophenol
CID 171216386
2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213288
3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanamide
CID 170875730
2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol
CID 171236013
(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile
CID 171260699
ethyl (3S)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171251821
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171251805
2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol
CID 171271832
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol
CID 171217267
2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304163
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol
CID 171191590

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride (CID 171235990) is 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride is COc1cc([N+](=O)[O-])cc([C@@H](N)CC(F)(F)F)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride?
The InChIKey is AQJBSBMOAMWBCH-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H11F3N2O4.ClH/c1-19-8-3-5(15(17)18)2-6(9(8)16)7(14)4-10(11,12)13;/h2-3,7,16H,4,14H2,1H3;1H/t7-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride?
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride has a molecular weight of 316.66 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171235990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).