4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol

C14H11F3N2O3 — CID 142621724

IUPAC4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(CNc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)10-2-1-3-11(7-10)18-8-9-6-12(19(21)22)4-5-13(9)20/h1-7,18,20H,8H2
InChIKeyXALNDMHVVLBJLT-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.93
Rot. Bonds4

About 4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol

4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol (PubChem CID 142621724) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol
PubChem CID142621724
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(CNc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)10-2-1-3-11(7-10)18-8-9-6-12(19(21)22)4-5-13(9)20/h1-7,18,20H,8H2
InChIKeyXALNDMHVVLBJLT-UHFFFAOYSA-N
XLogP3.93
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

4-(Benzylamino)phenol
CID 7637
Alpha-(meta-toluidino)-ortho-cresol
CID 3236648
2-((Ethylamino)methyl)-4-nitrophenol
CID 94665
2-(Anilinomethyl)phenol
CID 220804
2-(((4-Fluorophenyl)Amino)Methyl)Phenol
CID 855073
Hydroxyethylaminomethyl-p-aminophenol
CID 21932464
2-(1-Azepanylmethyl)-4-nitrophenol
CID 782877
2-Methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol
CID 44534641
2-Methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol
CID 44534644
2-Methyl-4-[[7-[(3-nitrophenyl)methylamino]heptylamino]methyl]phenol
CID 44534647
4-[2,6-Dinitro-4-(trifluoromethyl)anilino]phenol
CID 46229619
2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol
CID 122179926

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol?
The IUPAC name of 4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol (CID 142621724) is 4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol.
What is the SMILES notation for 4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol?
The canonical SMILES for 4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol is O=[N+]([O-])c1ccc(O)c(CNc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol?
The InChIKey is XALNDMHVVLBJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c15-14(16,17)10-2-1-3-11(7-10)18-8-9-6-12(19(21)22)4-5-13(9)20/h1-7,18,20H,8H2.
What are the key properties of 4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol?
4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol has a molecular weight of 312.25 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[3-(trifluoromethyl)anilino]methyl]phenol is sourced from PubChem (CID 142621724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).