[2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol

C9H8F3NO3 — CID 131328450

IUPAC[2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol
SMILESCc1c(C(F)(F)F)ccc([N+](=O)[O-])c1CO
InChIInChI=1S/C9H8F3NO3/c1-5-6(4-14)8(13(15)16)3-2-7(5)9(10,11)12/h2-3,14H,4H2,1H3
InChIKeyAKOQCYHXNYBLFF-UHFFFAOYSA-N
MW235.16 g/mol
LogP2.41
Rot. Bonds2

About [2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol

[2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol (PubChem CID 131328450) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is [2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol
PubChem CID131328450
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name[2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol
SMILESCc1c(C(F)(F)F)ccc([N+](=O)[O-])c1CO
InChIInChI=1S/C9H8F3NO3/c1-5-6(4-14)8(13(15)16)3-2-7(5)9(10,11)12/h2-3,14H,4H2,1H3
InChIKeyAKOQCYHXNYBLFF-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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'}

Analyze [2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(chloromethyl)-3-methyl-1-nitro-4-(trifluoromethyl)benzene
CID 131321722
2-(bromomethyl)-3-methyl-1-nitro-4-(trifluoromethyl)benzene
CID 131325582
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
[2-nitro-3,6-bis(trifluoromethyl)phenyl]methanol
CID 134638915
[3-methyl-4-nitro-2-(trifluoromethyl)phenyl]methanol
CID 131328456
[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]methanol
CID 131328443
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
2-ethyl-1-nitro-3-(trifluoromethyl)benzene
CID 121426134
2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile
CID 170995800
2-(bromomethyl)-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171024635
(2-chloro-6-methyl-3-nitrophenyl)methanol
CID 130826389
[4-nitro-2,3-bis(trifluoromethyl)phenyl]methanol
CID 119020025

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol (CID 131328450) is [2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol is Cc1c(C(F)(F)F)ccc([N+](=O)[O-])c1CO.
What is the InChIKey of [2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol?
The InChIKey is AKOQCYHXNYBLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-5-6(4-14)8(13(15)16)3-2-7(5)9(10,11)12/h2-3,14H,4H2,1H3.
What are the key properties of [2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol?
[2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol has a molecular weight of 235.16 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 131328450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).