3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol

C11H13Cl2F3N2O — CID 111109899

IUPAC3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESOCCCN(Cc1cc(Cl)nc(Cl)c1)CC(F)(F)F
InChIInChI=1S/C11H13Cl2F3N2O/c12-9-4-8(5-10(13)17-9)6-18(2-1-3-19)7-11(14,15)16/h4-5,19H,1-3,6-7H2
InChIKeyXIEOCMXFZQXPIK-UHFFFAOYSA-N
MW317.14 g/mol
LogP3.14
Rot. Bonds6

About 3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol

3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol (PubChem CID 111109899) has the molecular formula C11H13Cl2F3N2O and a molecular weight of 317.14 g/mol. Its IUPAC name is 3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
PubChem CID111109899
Molecular FormulaC11H13Cl2F3N2O
Molecular Weight317.14 g/mol
Exact Mass316.04
IUPAC Name3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESOCCCN(Cc1cc(Cl)nc(Cl)c1)CC(F)(F)F
InChIInChI=1S/C11H13Cl2F3N2O/c12-9-4-8(5-10(13)17-9)6-18(2-1-3-19)7-11(14,15)16/h4-5,19H,1-3,6-7H2
InChIKeyXIEOCMXFZQXPIK-UHFFFAOYSA-N
XLogP3.14
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The IUPAC name of 3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol (CID 111109899) is 3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol.
What is the SMILES notation for 3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The canonical SMILES for 3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol is OCCCN(Cc1cc(Cl)nc(Cl)c1)CC(F)(F)F.
What is the InChIKey of 3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The InChIKey is XIEOCMXFZQXPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2F3N2O/c12-9-4-8(5-10(13)17-9)6-18(2-1-3-19)7-11(14,15)16/h4-5,19H,1-3,6-7H2.
What are the key properties of 3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol has a molecular weight of 317.14 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol is sourced from PubChem (CID 111109899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).