3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol

C13H16F3NO4 — CID 168593700

IUPAC3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1ccc2c(c1)C(O)CC(C(F)(F)F)O2
InChIInChI=1S/C13H16F3NO4/c14-13(15,16)12-4-10(20)9-3-7(1-2-11(9)21-12)17-5-8(19)6-18/h1-3,8,10,12,17-20H,4-6H2
InChIKeyISTWKHQAISULFH-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.20
Rot. Bonds4

About 3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol

3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol (PubChem CID 168593700) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol
PubChem CID168593700
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1ccc2c(c1)C(O)CC(C(F)(F)F)O2
InChIInChI=1S/C13H16F3NO4/c14-13(15,16)12-4-10(20)9-3-7(1-2-11(9)21-12)17-5-8(19)6-18/h1-3,8,10,12,17-20H,4-6H2
InChIKeyISTWKHQAISULFH-UHFFFAOYSA-N
XLogP1.20
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol (CID 168593700) is 3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol is OCC(O)CNc1ccc2c(c1)C(O)CC(C(F)(F)F)O2.
What is the InChIKey of 3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol?
The InChIKey is ISTWKHQAISULFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c14-13(15,16)12-4-10(20)9-3-7(1-2-11(9)21-12)17-5-8(19)6-18/h1-3,8,10,12,17-20H,4-6H2.
What are the key properties of 3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol?
3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol has a molecular weight of 307.27 g/mol, XLogP of 1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-6-yl]amino]propane-1,2-diol is sourced from PubChem (CID 168593700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).