3-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol

C13H8F3N3O5 — CID 3107881

IUPAC3-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1cccc(O)c1
InChIInChI=1S/C13H8F3N3O5/c14-13(15,16)7-4-10(18(21)22)12(11(5-7)19(23)24)17-8-2-1-3-9(20)6-8/h1-6,17,20H
InChIKeyKAICHNMTDWAJQQ-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.97
Rot. Bonds4

About 3-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol

3-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol (PubChem CID 3107881) has the molecular formula C13H8F3N3O5 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol.

Molecular Properties

Compound Name3-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol
PubChem CID3107881
Molecular FormulaC13H8F3N3O5
Molecular Weight343.22 g/mol
Exact Mass343.04
IUPAC Name3-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1cccc(O)c1
InChIInChI=1S/C13H8F3N3O5/c14-13(15,16)7-4-10(18(21)22)12(11(5-7)19(23)24)17-8-2-1-3-9(20)6-8/h1-6,17,20H
InChIKeyKAICHNMTDWAJQQ-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2,6-Dinitro-4-(trifluoromethyl)anilino]phenol
CID 46229619
2-{[2,6-Dinitro-4-(trifluoromethyl)phenyl]amino}phenol
CID 3107879
4-(Benzylamino)-3-nitrophenol
CID 24873461
3-(2,4-Dinitroanilino)phenol
CID 2827246
N-(3-methoxyphenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 3107537
N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 3381994
4-(2-{[2-Nitro-4-(trifluoromethyl)phenyl]amino}ethyl)phenol
CID 2947580
3-[2-Nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940
Phenol, 4-[[2-nitro-4-(trifluoromethyl)phenyl]amino]-
CID 4771887
N-(2-hydroxy-6-nitro-phenyl)-N'-(3-trifluoromethyl-phenyl)urea
CID 11325289
4-tert-butyl-2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
CID 12807394
2,6-dinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline
CID 12807395

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol?
The IUPAC name of 3-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol (CID 3107881) is 3-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol.
What is the SMILES notation for 3-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol?
The canonical SMILES for 3-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1cccc(O)c1.
What is the InChIKey of 3-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol?
The InChIKey is KAICHNMTDWAJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O5/c14-13(15,16)7-4-10(18(21)22)12(11(5-7)19(23)24)17-8-2-1-3-9(20)6-8/h1-6,17,20H.
What are the key properties of 3-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol?
3-[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 3-[2,6-dinitro-4-(trifluoromethyl)anilino]phenol is sourced from PubChem (CID 3107881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).