3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol

C18H20Cl2F6N4O2 — CID 160518769

IUPAC3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1ccc(C(F)(F)F)c(Cl)n1.OCCCNc1nc(Cl)ccc1C(F)(F)F
InChIInChI=1S/2C9H10ClF3N2O/c10-8-6(9(11,12)13)2-3-7(15-8)14-4-1-5-16;10-7-3-2-6(9(11,12)13)8(15-7)14-4-1-5-16/h2*2-3,16H,1,4-5H2,(H,14,15)
InChIKeyQTZOLUFVOAIVNY-UHFFFAOYSA-N
MW509.28 g/mol
LogP5.10
Rot. Bonds8

About 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol

3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol (PubChem CID 160518769) has the molecular formula C18H20Cl2F6N4O2 and a molecular weight of 509.28 g/mol. Its IUPAC name is 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
PubChem CID160518769
Molecular FormulaC18H20Cl2F6N4O2
Molecular Weight509.28 g/mol
Exact Mass508.09
IUPAC Name3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1ccc(C(F)(F)F)c(Cl)n1.OCCCNc1nc(Cl)ccc1C(F)(F)F
InChIInChI=1S/2C9H10ClF3N2O/c10-8-6(9(11,12)13)2-3-7(15-8)14-4-1-5-16;10-7-3-2-6(9(11,12)13)8(15-7)14-4-1-5-16/h2*2-3,16H,1,4-5H2,(H,14,15)
InChIKeyQTZOLUFVOAIVNY-UHFFFAOYSA-N
XLogP5.10
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.28
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
The IUPAC name of 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol (CID 160518769) is 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol is OCCCNc1ccc(C(F)(F)F)c(Cl)n1.OCCCNc1nc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
The InChIKey is QTZOLUFVOAIVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10ClF3N2O/c10-8-6(9(11,12)13)2-3-7(15-8)14-4-1-5-16;10-7-3-2-6(9(11,12)13)8(15-7)14-4-1-5-16/h2*2-3,16H,1,4-5H2,(H,14,15).
What are the key properties of 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?
3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol has a molecular weight of 509.28 g/mol, XLogP of 5.10, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol;3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 160518769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).