1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol

C16H17Cl2F3N4O2 — CID 2795823

IUPAC1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol
SMILESOC(CNCCNc1nccc(C(F)(F)F)n1)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl2F3N4O2/c17-12-2-1-11(7-13(12)18)27-9-10(26)8-22-5-6-24-15-23-4-3-14(25-15)16(19,20)21/h1-4,7,10,22,26H,5-6,8-9H2,(H,23,24,25)
InChIKeySINZMKKOALSSSA-UHFFFAOYSA-N
MW425.24 g/mol
LogP3.24
Rot. Bonds9

About 1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol

1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol (PubChem CID 2795823) has the molecular formula C16H17Cl2F3N4O2 and a molecular weight of 425.24 g/mol. Its IUPAC name is 1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol
PubChem CID2795823
Molecular FormulaC16H17Cl2F3N4O2
Molecular Weight425.24 g/mol
Exact Mass424.07
IUPAC Name1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol
SMILESOC(CNCCNc1nccc(C(F)(F)F)n1)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl2F3N4O2/c17-12-2-1-11(7-13(12)18)27-9-10(26)8-22-5-6-24-15-23-4-3-14(25-15)16(19,20)21/h1-4,7,10,22,26H,5-6,8-9H2,(H,23,24,25)
InChIKeySINZMKKOALSSSA-UHFFFAOYSA-N
XLogP3.24
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol?
The IUPAC name of 1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol (CID 2795823) is 1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol?
The canonical SMILES for 1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol is OC(CNCCNc1nccc(C(F)(F)F)n1)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol?
The InChIKey is SINZMKKOALSSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2F3N4O2/c17-12-2-1-11(7-13(12)18)27-9-10(26)8-22-5-6-24-15-23-4-3-14(25-15)16(19,20)21/h1-4,7,10,22,26H,5-6,8-9H2,(H,23,24,25).
What are the key properties of 1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol?
1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol has a molecular weight of 425.24 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol is sourced from PubChem (CID 2795823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).