4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol

C12H11F3N4O — CID 64585858

IUPAC4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol
SMILESNc1ccc(O)c(CNc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H11F3N4O/c13-12(14,15)10-3-4-17-11(19-10)18-6-7-5-8(16)1-2-9(7)20/h1-5,20H,6,16H2,(H,17,18,19)
InChIKeyBKCFZALRQCTIDY-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.40
Rot. Bonds3

About 4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol

4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol (PubChem CID 64585858) has the molecular formula C12H11F3N4O and a molecular weight of 284.24 g/mol. Its IUPAC name is 4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol
PubChem CID64585858
Molecular FormulaC12H11F3N4O
Molecular Weight284.24 g/mol
Exact Mass284.09
IUPAC Name4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol
SMILESNc1ccc(O)c(CNc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H11F3N4O/c13-12(14,15)10-3-4-17-11(19-10)18-6-7-5-8(16)1-2-9(7)20/h1-5,20H,6,16H2,(H,17,18,19)
InChIKeyBKCFZALRQCTIDY-UHFFFAOYSA-N
XLogP2.40
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol?
The IUPAC name of 4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol (CID 64585858) is 4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol.
What is the SMILES notation for 4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol?
The canonical SMILES for 4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol is Nc1ccc(O)c(CNc2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of 4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol?
The InChIKey is BKCFZALRQCTIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O/c13-12(14,15)10-3-4-17-11(19-10)18-6-7-5-8(16)1-2-9(7)20/h1-5,20H,6,16H2,(H,17,18,19).
What are the key properties of 4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol?
4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol has a molecular weight of 284.24 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol is sourced from PubChem (CID 64585858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).