2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol

C18H13F6N3O — CID 155396016

IUPAC2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol
SMILESOc1ccccc1Cn1c(C(F)(F)F)cnc1-c1ccc(NC(F)(F)F)cc1
InChIInChI=1S/C18H13F6N3O/c19-17(20,21)15-9-25-16(27(15)10-12-3-1-2-4-14(12)28)11-5-7-13(8-6-11)26-18(22,23)24/h1-9,26,28H,10H2
InChIKeyAIBPXCMKTUTTQH-UHFFFAOYSA-N
MW401.31 g/mol
LogP5.25
Rot. Bonds4

About 2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol

2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol (PubChem CID 155396016) has the molecular formula C18H13F6N3O and a molecular weight of 401.31 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol
PubChem CID155396016
Molecular FormulaC18H13F6N3O
Molecular Weight401.31 g/mol
Exact Mass401.10
IUPAC Name2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol
SMILESOc1ccccc1Cn1c(C(F)(F)F)cnc1-c1ccc(NC(F)(F)F)cc1
InChIInChI=1S/C18H13F6N3O/c19-17(20,21)15-9-25-16(27(15)10-12-3-1-2-4-14(12)28)11-5-7-13(8-6-11)26-18(22,23)24/h1-9,26,28H,10H2
InChIKeyAIBPXCMKTUTTQH-UHFFFAOYSA-N
XLogP5.25
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.31
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol?
The IUPAC name of 2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol (CID 155396016) is 2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol?
The canonical SMILES for 2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol is Oc1ccccc1Cn1c(C(F)(F)F)cnc1-c1ccc(NC(F)(F)F)cc1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol?
The InChIKey is AIBPXCMKTUTTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O/c19-17(20,21)15-9-25-16(27(15)10-12-3-1-2-4-14(12)28)11-5-7-13(8-6-11)26-18(22,23)24/h1-9,26,28H,10H2.
What are the key properties of 2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol?
2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol has a molecular weight of 401.31 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-2-[4-(trifluoromethylamino)phenyl]imidazol-1-yl]methyl]phenol is sourced from PubChem (CID 155396016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).