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

C13H8F3N3O5 — CID 3107879

IUPAC2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccccc1O
InChIInChI=1S/C13H8F3N3O5/c14-13(15,16)7-5-9(18(21)22)12(10(6-7)19(23)24)17-8-3-1-2-4-11(8)20/h1-6,17,20H
InChIKeyCTRXRQYMYXGOCG-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.97
Rot. Bonds4

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

2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol (PubChem CID 3107879) has the molecular formula C13H8F3N3O5 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol.

Molecular Properties

Compound Name2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol
PubChem CID3107879
Molecular FormulaC13H8F3N3O5
Molecular Weight343.22 g/mol
Exact Mass343.04
IUPAC Name2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccccc1O
InChIInChI=1S/C13H8F3N3O5/c14-13(15,16)7-5-9(18(21)22)12(10(6-7)19(23)24)17-8-3-1-2-4-11(8)20/h1-6,17,20H
InChIKeyCTRXRQYMYXGOCG-UHFFFAOYSA-N
XLogP3.97
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-Dinitroanilino)phenol
CID 3100915
4-[2,6-Dinitro-4-(trifluoromethyl)anilino]phenol
CID 46229619
N-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline
CID 2838604
3-[2,6-Dinitro-4-(trifluoromethyl)anilino]phenol
CID 3107881
2-{[2,6-Dinitro-4-(trifluoromethyl)phenyl]amino}-1-phenylethanol
CID 5213873
2-[(2,4,6-Trinitrophenyl)amino]phenol
CID 3704939
N-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 2846846
2-(2-Nitroanilino)phenol
CID 14224815
4-(2-{[2-Nitro-4-(trifluoromethyl)phenyl]amino}ethyl)phenol
CID 2947580
N-(2-hydroxy-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 4793829
3-[2-Nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940
Phenol, 4-[[2-nitro-4-(trifluoromethyl)phenyl]amino]-
CID 4771887

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol?
The IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol (CID 3107879) is 2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol.
What is the SMILES notation for 2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol?
The canonical SMILES for 2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccccc1O.
What is the InChIKey of 2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol?
The InChIKey is CTRXRQYMYXGOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O5/c14-13(15,16)7-5-9(18(21)22)12(10(6-7)19(23)24)17-8-3-1-2-4-11(8)20/h1-6,17,20H.
What are the key properties of 2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol?
2-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol has a molecular weight of 343.22 g/mol, XLogP of 3.97, 4 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]phenol is sourced from PubChem (CID 3107879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).