3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol

C16H17F3N2O2 — CID 151197862

IUPAC3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESNc1ccc(-c2cc(C(F)(F)F)c(N)cc2CC(O)CO)cc1
InChIInChI=1S/C16H17F3N2O2/c17-16(18,19)14-7-13(9-1-3-11(20)4-2-9)10(6-15(14)21)5-12(23)8-22/h1-4,6-7,12,22-23H,5,8,20-21H2
InChIKeyNHRLQOSXBJHEHZ-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.43
Rot. Bonds4

About 3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol

3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol (PubChem CID 151197862) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol
PubChem CID151197862
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESNc1ccc(-c2cc(C(F)(F)F)c(N)cc2CC(O)CO)cc1
InChIInChI=1S/C16H17F3N2O2/c17-16(18,19)14-7-13(9-1-3-11(20)4-2-9)10(6-15(14)21)5-12(23)8-22/h1-4,6-7,12,22-23H,5,8,20-21H2
InChIKeyNHRLQOSXBJHEHZ-UHFFFAOYSA-N
XLogP2.43
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol (CID 151197862) is 3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol is Nc1ccc(-c2cc(C(F)(F)F)c(N)cc2CC(O)CO)cc1.
What is the InChIKey of 3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol?
The InChIKey is NHRLQOSXBJHEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c17-16(18,19)14-7-13(9-1-3-11(20)4-2-9)10(6-15(14)21)5-12(23)8-22/h1-4,6-7,12,22-23H,5,8,20-21H2.
What are the key properties of 3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol?
3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol has a molecular weight of 326.32 g/mol, XLogP of 2.43, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-2-(4-aminophenyl)-4-(trifluoromethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 151197862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).