2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol

C8H6F4N2O3 — CID 66511647

IUPAC2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol
SMILESN[C@H](c1cc(F)cc([N+](=O)[O-])c1O)C(F)(F)F
InChIInChI=1S/C8H6F4N2O3/c9-3-1-4(7(13)8(10,11)12)6(15)5(2-3)14(16)17/h1-2,7,15H,13H2/t7-/m1/s1
InChIKeyKHRDOBBDTYDQRC-SSDOTTSWSA-N
MW254.14 g/mol
LogP2.00
Rot. Bonds2

About 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol

2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol (PubChem CID 66511647) has the molecular formula C8H6F4N2O3 and a molecular weight of 254.14 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol
PubChem CID66511647
Molecular FormulaC8H6F4N2O3
Molecular Weight254.14 g/mol
Exact Mass254.03
IUPAC Name2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol
SMILESN[C@H](c1cc(F)cc([N+](=O)[O-])c1O)C(F)(F)F
InChIInChI=1S/C8H6F4N2O3/c9-3-1-4(7(13)8(10,11)12)6(15)5(2-3)14(16)17/h1-2,7,15H,13H2/t7-/m1/s1
InChIKeyKHRDOBBDTYDQRC-SSDOTTSWSA-N
XLogP2.00
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 52.00
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

(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethanamine
CID 66510268
2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid
CID 66512196
3-(5-fluoro-2-hydroxy-3-nitrophenyl)-2,3-dihydroxypropanamide
CID 171868869
2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol
CID 171255475
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride
CID 171258847
2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol
CID 171258822
4-fluoro-2-nitro-6-(trifluoromethyl)phenol
CID 69400502
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate
CID 171258844
2-[(1S)-1-aminopent-4-enyl]-4-fluoro-6-nitrophenol;hydrochloride
CID 171255499
methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171255458
4-fluoro-2-(2-hydroxypropan-2-yl)-6-nitrophenol
CID 117306184
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol
CID 66511298

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol?
The IUPAC name of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol (CID 66511647) is 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol.
What is the SMILES notation for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol?
The canonical SMILES for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol is N[C@H](c1cc(F)cc([N+](=O)[O-])c1O)C(F)(F)F.
What is the InChIKey of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol?
The InChIKey is KHRDOBBDTYDQRC-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H6F4N2O3/c9-3-1-4(7(13)8(10,11)12)6(15)5(2-3)14(16)17/h1-2,7,15H,13H2/t7-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol?
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol has a molecular weight of 254.14 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol is sourced from PubChem (CID 66511647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).