[2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol

C14H10F3N3O5 — CID 19425998

IUPAC[2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccccc1CO
InChIInChI=1S/C14H10F3N3O5/c15-14(16,17)9-5-11(19(22)23)13(12(6-9)20(24)25)18-10-4-2-1-3-8(10)7-21/h1-6,18,21H,7H2
InChIKeyXVSFMUTUGRQPIM-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.76
Rot. Bonds5

About [2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol

[2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol (PubChem CID 19425998) has the molecular formula C14H10F3N3O5 and a molecular weight of 357.24 g/mol. Its IUPAC name is [2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol.

Molecular Properties

Compound Name[2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol
PubChem CID19425998
Molecular FormulaC14H10F3N3O5
Molecular Weight357.24 g/mol
Exact Mass357.06
IUPAC Name[2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccccc1CO
InChIInChI=1S/C14H10F3N3O5/c15-14(16,17)9-5-11(19(22)23)13(12(6-9)20(24)25)18-10-4-2-1-3-8(10)7-21/h1-6,18,21H,7H2
InChIKeyXVSFMUTUGRQPIM-UHFFFAOYSA-N
XLogP3.76
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline
CID 12807402
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea
CID 139246694
(2-nitrophenyl)methanol
CID 11923
N-[2-amino-6-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 154292912
N-(2-fluorophenyl)-2,4,6-trinitroaniline
CID 3312335
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
(E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 6141173
2,6-dinitro-4-(trifluoromethyl)-N-[4-(trifluoromethylsulfinyl)phenyl]aniline
CID 4093632
2,4-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethoxy)aniline
CID 88773226
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine
CID 25356872
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 2799177
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-5-amine
CID 162540890

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol?
The IUPAC name of [2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol (CID 19425998) is [2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol.
What is the SMILES notation for [2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol?
The canonical SMILES for [2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccccc1CO.
What is the InChIKey of [2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol?
The InChIKey is XVSFMUTUGRQPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O5/c15-14(16,17)9-5-11(19(22)23)13(12(6-9)20(24)25)18-10-4-2-1-3-8(10)7-21/h1-6,18,21H,7H2.
What are the key properties of [2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol?
[2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol has a molecular weight of 357.24 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenyl]methanol is sourced from PubChem (CID 19425998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).