4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol

C17H10F3N3O3 — CID 1363648

IUPAC4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2cc(C(F)(F)F)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C17H10F3N3O3/c18-17(19,20)15-9-13(12-8-11(23(25)26)6-7-14(12)24)21-16(22-15)10-4-2-1-3-5-10/h1-9,24H
InChIKeyQJAVBEBOJYWTSB-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.44
Rot. Bonds3

About 4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol

4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol (PubChem CID 1363648) has the molecular formula C17H10F3N3O3 and a molecular weight of 361.28 g/mol. Its IUPAC name is 4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol
PubChem CID1363648
Molecular FormulaC17H10F3N3O3
Molecular Weight361.28 g/mol
Exact Mass361.07
IUPAC Name4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2cc(C(F)(F)F)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C17H10F3N3O3/c18-17(19,20)15-9-13(12-8-11(23(25)26)6-7-14(12)24)21-16(22-15)10-4-2-1-3-5-10/h1-9,24H
InChIKeyQJAVBEBOJYWTSB-UHFFFAOYSA-N
XLogP4.44
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol?
The IUPAC name of 4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol (CID 1363648) is 4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol.
What is the SMILES notation for 4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol?
The canonical SMILES for 4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol is O=[N+]([O-])c1ccc(O)c(-c2cc(C(F)(F)F)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol?
The InChIKey is QJAVBEBOJYWTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O3/c18-17(19,20)15-9-13(12-8-11(23(25)26)6-7-14(12)24)21-16(22-15)10-4-2-1-3-5-10/h1-9,24H.
What are the key properties of 4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol?
4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol has a molecular weight of 361.28 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[2-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol is sourced from PubChem (CID 1363648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).