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

C8H7F3N2O3 — CID 66511298

IUPAC4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol
SMILESN[C@@H](c1ccc(O)c([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)7(12)4-1-2-6(14)5(3-4)13(15)16/h1-3,7,14H,12H2/t7-/m0/s1
InChIKeyPEUWBACSKZXNPF-ZETCQYMHSA-N
MW236.15 g/mol
LogP1.86
Rot. Bonds2

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

4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol (PubChem CID 66511298) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol
PubChem CID66511298
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol
SMILESN[C@@H](c1ccc(O)c([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)7(12)4-1-2-6(14)5(3-4)13(15)16/h1-3,7,14H,12H2/t7-/m0/s1
InChIKeyPEUWBACSKZXNPF-ZETCQYMHSA-N
XLogP1.86
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 51.86
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

(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine
CID 66511172
(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
CID 66510281
4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride
CID 171219475
4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride
CID 171312862
2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171273883
4-[(S)-amino(cyclopropyl)methyl]-2-nitrophenol;hydrochloride
CID 171219479
methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate
CID 171199968
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
4-[(1R)-1-aminobut-3-enyl]-2-nitrophenol
CID 171199934
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-bromophenol
CID 66510341
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride
CID 171245431

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol?
The IUPAC name of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol (CID 66511298) is 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol.
What is the SMILES notation for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol?
The canonical SMILES for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol is N[C@@H](c1ccc(O)c([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol?
The InChIKey is PEUWBACSKZXNPF-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c9-8(10,11)7(12)4-1-2-6(14)5(3-4)13(15)16/h1-3,7,14H,12H2/t7-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol?
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol has a molecular weight of 236.15 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol is sourced from PubChem (CID 66511298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).