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

C13H8F3N3O5 — CID 46229619

IUPAC4-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccc(O)cc1
InChIInChI=1S/C13H8F3N3O5/c14-13(15,16)7-5-10(18(21)22)12(11(6-7)19(23)24)17-8-1-3-9(20)4-2-8/h1-6,17,20H
InChIKeyPOYXBNWPKFQNKQ-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.97
Rot. Bonds4

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

4-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol (PubChem CID 46229619) has the molecular formula C13H8F3N3O5 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol.

Molecular Properties

Compound Name4-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol
PubChem CID46229619
Molecular FormulaC13H8F3N3O5
Molecular Weight343.22 g/mol
Exact Mass343.04
IUPAC Name4-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccc(O)cc1
InChIInChI=1S/C13H8F3N3O5/c14-13(15,16)7-5-10(18(21)22)12(11(6-7)19(23)24)17-8-1-3-9(20)4-2-8/h1-6,17,20H
InChIKeyPOYXBNWPKFQNKQ-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': 'hydroquinone', '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

HC Orange No. 1
CID 3846708
4-(2,4-Dinitroanilino)phenol
CID 3858081
4-(2-Amino-4-nitroanilino)phenol
CID 3400678
N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 2837993
Benzenamine, 2,4-dinitro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-6-(trifluoromethyl)-
CID 157311
2-{[2,6-Dinitro-4-(trifluoromethyl)phenyl]amino}phenol
CID 3107879
3-[2,6-Dinitro-4-(trifluoromethyl)anilino]phenol
CID 3107881
4-[5-(4-Hydroxyanilino)-2,4-dinitroanilino]phenol
CID 155519203
4-Nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol
CID 142621724
4-Nitro-2-[[4-(trifluoromethyl)anilino]methyl]phenol
CID 155262274
N-[4-(hexyloxy)phenyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 2848305
2-[4-[2-Nitro-4-(trifluoromethyl)anilino]phenoxy]ethanol
CID 14175427

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol?
The IUPAC name of 4-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol (CID 46229619) is 4-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol.
What is the SMILES notation for 4-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol?
The canonical SMILES for 4-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccc(O)cc1.
What is the InChIKey of 4-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol?
The InChIKey is POYXBNWPKFQNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O5/c14-13(15,16)7-5-10(18(21)22)12(11(6-7)19(23)24)17-8-1-3-9(20)4-2-8/h1-6,17,20H.
What are the key properties of 4-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol?
4-[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 4-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol is sourced from PubChem (CID 46229619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).