(2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol

C9H8F3NO3 — CID 25129228

IUPAC(2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol
SMILESC[C@](O)(c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c1-8(14,9(10,11)12)6-3-2-4-7(5-6)13(15)16/h2-5,14H,1H3/t8-/m0/s1
InChIKeyVLURUZGLTUQTDD-QMMMGPOBSA-N
MW235.16 g/mol
LogP2.36
Rot. Bonds2

About (2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol

(2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol (PubChem CID 25129228) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol
PubChem CID25129228
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name(2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol
SMILESC[C@](O)(c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c1-8(14,9(10,11)12)6-3-2-4-7(5-6)13(15)16/h2-5,14H,1H3/t8-/m0/s1
InChIKeyVLURUZGLTUQTDD-QMMMGPOBSA-N
XLogP2.36
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol (CID 25129228) is (2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol is C[C@](O)(c1cccc([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol?
The InChIKey is VLURUZGLTUQTDD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-8(14,9(10,11)12)6-3-2-4-7(5-6)13(15)16/h2-5,14H,1H3/t8-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol?
(2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol has a molecular weight of 235.16 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-(3-nitrophenyl)propan-2-ol is sourced from PubChem (CID 25129228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).