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

C17H18Cl2F3N3O2 — CID 2795975

IUPAC1-(3,4-dichlorophenoxy)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]propan-2-ol
SMILESOC(CNCCNc1ncccc1C(F)(F)F)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2F3N3O2/c18-14-4-3-12(8-15(14)19)27-10-11(26)9-23-6-7-25-16-13(17(20,21)22)2-1-5-24-16/h1-5,8,11,23,26H,6-7,9-10H2,(H,24,25)
InChIKeyOZKXQMJKCKPFLX-UHFFFAOYSA-N
MW424.25 g/mol
LogP3.85
Rot. Bonds9

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

1-(3,4-dichlorophenoxy)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]propan-2-ol (PubChem CID 2795975) has the molecular formula C17H18Cl2F3N3O2 and a molecular weight of 424.25 g/mol. Its IUPAC name is 1-(3,4-dichlorophenoxy)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dichlorophenoxy)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]propan-2-ol
PubChem CID2795975
Molecular FormulaC17H18Cl2F3N3O2
Molecular Weight424.25 g/mol
Exact Mass423.07
IUPAC Name1-(3,4-dichlorophenoxy)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]propan-2-ol
SMILESOC(CNCCNc1ncccc1C(F)(F)F)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2F3N3O2/c18-14-4-3-12(8-15(14)19)27-10-11(26)9-23-6-7-25-16-13(17(20,21)22)2-1-5-24-16/h1-5,8,11,23,26H,6-7,9-10H2,(H,24,25)
InChIKeyOZKXQMJKCKPFLX-UHFFFAOYSA-N
XLogP3.85
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

1-(4-Chlorophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2850208
1-[(3-Methylpyridin-2-yl)amino]-3-phenoxypropan-2-ol
CID 2922045
1-(4-Fluorophenoxy)-3-[(2-{[3-(trifluoromethyl)-2-pyridyl]amino}ethyl)amino]propan-2-ol
CID 2725960
2-[2-(4-Chlorophenoxy)ethylamino]pyridine-3-carbonitrile
CID 9465080
1-(3,4-Dichlorophenoxy)-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol
CID 2796061
1-(3,4-Dichlorophenoxy)-3-({2-[(5-propylpyrimidin-2-yl)amino]ethyl}amino)propan-2-ol
CID 2796064
1-(4-Chloro-3,5-dimethylphenoxy)-3-[4-(2-pyridinyl)-1-piperazinyl]-2-propanol dihydrochloride
CID 23723879
1-(3,4-Dichlorophenoxy)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol
CID 2795823
1-(4-Chloro-3-methylphenoxy)-4-[4-(2-pyridyl)-1-piperazinyl]-2-butanol dihydrochloride
CID 14422856
1-(4-Chlorophenoxy)-4-[4-(2-pyridyl)-1-piperazinyl]-2-butanol dihydrochloride
CID 14422863
(2S)-1-(3,4-dichlorophenoxy)-3-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-2-ol
CID 25769104
1-Phenoxy-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]propan-2-ol
CID 2795974

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenoxy)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]propan-2-ol?
The IUPAC name of 1-(3,4-dichlorophenoxy)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]propan-2-ol (CID 2795975) is 1-(3,4-dichlorophenoxy)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dichlorophenoxy)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]propan-2-ol?
The canonical SMILES for 1-(3,4-dichlorophenoxy)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]propan-2-ol is OC(CNCCNc1ncccc1C(F)(F)F)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenoxy)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]propan-2-ol?
The InChIKey is OZKXQMJKCKPFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2F3N3O2/c18-14-4-3-12(8-15(14)19)27-10-11(26)9-23-6-7-25-16-13(17(20,21)22)2-1-5-24-16/h1-5,8,11,23,26H,6-7,9-10H2,(H,24,25).
What are the key properties of 1-(3,4-dichlorophenoxy)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]propan-2-ol?
1-(3,4-dichlorophenoxy)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]propan-2-ol has a molecular weight of 424.25 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenoxy)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]propan-2-ol is sourced from PubChem (CID 2795975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).