2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol

C10H11F3N2O3 — CID 142924077

IUPAC2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol
SMILESCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C10H11F3N2O3/c1-14-9(10(11,12)13)5-6-2-3-8(16)7(4-6)15(17)18/h2-4,9,14,16H,5H2,1H3/t9-/m0/s1
InChIKeyIYBQXAMWMWQSHG-VIFPVBQESA-N
MW264.20 g/mol
LogP1.99
Rot. Bonds4

About 2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol

2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol (PubChem CID 142924077) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is 2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol.

Molecular Properties

Compound Name2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol
PubChem CID142924077
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Name2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol
SMILESCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C10H11F3N2O3/c1-14-9(10(11,12)13)5-6-2-3-8(16)7(4-6)15(17)18/h2-4,9,14,16H,5H2,1H3/t9-/m0/s1
InChIKeyIYBQXAMWMWQSHG-VIFPVBQESA-N
XLogP1.99
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol?
The IUPAC name of 2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol (CID 142924077) is 2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol.
What is the SMILES notation for 2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol?
The canonical SMILES for 2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol is CN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of 2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol?
The InChIKey is IYBQXAMWMWQSHG-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11F3N2O3/c1-14-9(10(11,12)13)5-6-2-3-8(16)7(4-6)15(17)18/h2-4,9,14,16H,5H2,1H3/t9-/m0/s1.
What are the key properties of 2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol?
2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol has a molecular weight of 264.20 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[(2S)-3,3,3-trifluoro-2-(methylamino)propyl]phenol is sourced from PubChem (CID 142924077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).