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

C11H14ClF3N2O — CID 111109913

IUPAC3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESOCCCN(Cc1ccnc(Cl)c1)CC(F)(F)F
InChIInChI=1S/C11H14ClF3N2O/c12-10-6-9(2-3-16-10)7-17(4-1-5-18)8-11(13,14)15/h2-3,6,18H,1,4-5,7-8H2
InChIKeyHFBZOAHTANPMIE-UHFFFAOYSA-N
MW282.69 g/mol
LogP2.48
Rot. Bonds6

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

3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol (PubChem CID 111109913) has the molecular formula C11H14ClF3N2O and a molecular weight of 282.69 g/mol. Its IUPAC name is 3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
PubChem CID111109913
Molecular FormulaC11H14ClF3N2O
Molecular Weight282.69 g/mol
Exact Mass282.07
IUPAC Name3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESOCCCN(Cc1ccnc(Cl)c1)CC(F)(F)F
InChIInChI=1S/C11H14ClF3N2O/c12-10-6-9(2-3-16-10)7-17(4-1-5-18)8-11(13,14)15/h2-3,6,18H,1,4-5,7-8H2
InChIKeyHFBZOAHTANPMIE-UHFFFAOYSA-N
XLogP2.48
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.69
LogP ≤ 52.48
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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Related Compounds

2-Chloro-5-(trifluoromethyl)pyridine
CID 92342
(2-Chloropyridin-4-yl)methanol
CID 7062237
2-Chloro-3-(trifluoromethyl)pyridine
CID 589833
3-(((Pyridin-4-yl)methyl)amino)propan-1-ol
CID 248486
(6-Chloro-3-pyridinyl)methyl-trimethylazanium
CID 9877853
2-Chloro-4-(trifluoromethyl)pyridine
CID 144958
2-Chloro-5-(difluoromethyl)pyridine
CID 23053241
2-chloro-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyridine
CID 10639739
2-(6-chloro-3-pyridinyl)-N-ethyl-N-methylethanamine
CID 44403273
2-Chloro-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridine
CID 138396390
2-Chloro-3-fluoro-4-(trifluoromethyl)pyridine
CID 2782813
3-Chloro-4-(trifluoromethyl)pyridine
CID 12140226

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The IUPAC name of 3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol (CID 111109913) is 3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol.
What is the SMILES notation for 3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The canonical SMILES for 3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol is OCCCN(Cc1ccnc(Cl)c1)CC(F)(F)F.
What is the InChIKey of 3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The InChIKey is HFBZOAHTANPMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N2O/c12-10-6-9(2-3-16-10)7-17(4-1-5-18)8-11(13,14)15/h2-3,6,18H,1,4-5,7-8H2.
What are the key properties of 3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol has a molecular weight of 282.69 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol is sourced from PubChem (CID 111109913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).