4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol

C14H11F4NO2 — CID 103947759

IUPAC4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
SMILESOc1ccc(F)cc1CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11F4NO2/c15-10-1-6-13(20)9(7-10)8-19-11-2-4-12(5-3-11)21-14(16,17)18/h1-7,19-20H,8H2
InChIKeyICWOVHTUXGYXAS-UHFFFAOYSA-N
MW301.24 g/mol
LogP4.04
Rot. Bonds4

About 4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol

4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol (PubChem CID 103947759) has the molecular formula C14H11F4NO2 and a molecular weight of 301.24 g/mol. Its IUPAC name is 4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
PubChem CID103947759
Molecular FormulaC14H11F4NO2
Molecular Weight301.24 g/mol
Exact Mass301.07
IUPAC Name4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
SMILESOc1ccc(F)cc1CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11F4NO2/c15-10-1-6-13(20)9(7-10)8-19-11-2-4-12(5-3-11)21-14(16,17)18/h1-7,19-20H,8H2
InChIKeyICWOVHTUXGYXAS-UHFFFAOYSA-N
XLogP4.04
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol?
The IUPAC name of 4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol (CID 103947759) is 4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol?
The canonical SMILES for 4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol is Oc1ccc(F)cc1CNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol?
The InChIKey is ICWOVHTUXGYXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NO2/c15-10-1-6-13(20)9(7-10)8-19-11-2-4-12(5-3-11)21-14(16,17)18/h1-7,19-20H,8H2.
What are the key properties of 4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol?
4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol has a molecular weight of 301.24 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol is sourced from PubChem (CID 103947759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).