(6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid

C55H42Cl2F12N4O9 — CID 158941455

IUPAC(6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
SMILESCOC(=O)c1ccc(COc2cccc(C(F)(F)F)c2)cn1.FC(F)(F)c1cccc(OCc2ccc(Cl)nc2)c1.O=C(O)c1ccc(COc2cccc(C(F)(F)F)c2)cn1.OCc1ccc(Cl)nc1.Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3NO3.C14H10F3NO3.C13H9ClF3NO.C7H5F3O.C6H6ClNO/c1-21-14(20)13-6-5-10(8-19-13)9-22-12-4-2-3-11(7-12)15(16,17)18;15-14(16,17)10-2-1-3-11(6-10)21-8-9-4-5-12(13(19)20)18-7-9;14-12-5-4-9(7-18-12)8-19-11-3-1-2-10(6-11)13(15,16)17;8-7(9,10)5-2-1-3-6(11)4-5;7-6-2-1-5(4-9)3-8-6/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20);1-7H,8H2;1-4,11H;1-3,9H,4H2
InChIKeyJKHLTHOCCJDPLJ-UHFFFAOYSA-N
MW1201.84 g/mol
LogP14.81
Rot. Bonds12

About (6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid

(6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid (PubChem CID 158941455) has the molecular formula C55H42Cl2F12N4O9 and a molecular weight of 1201.84 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
PubChem CID158941455
Molecular FormulaC55H42Cl2F12N4O9
Molecular Weight1201.84 g/mol
Exact Mass1200.21
IUPAC Name(6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
SMILESCOC(=O)c1ccc(COc2cccc(C(F)(F)F)c2)cn1.FC(F)(F)c1cccc(OCc2ccc(Cl)nc2)c1.O=C(O)c1ccc(COc2cccc(C(F)(F)F)c2)cn1.OCc1ccc(Cl)nc1.Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3NO3.C14H10F3NO3.C13H9ClF3NO.C7H5F3O.C6H6ClNO/c1-21-14(20)13-6-5-10(8-19-13)9-22-12-4-2-3-11(7-12)15(16,17)18;15-14(16,17)10-2-1-3-11(6-10)21-8-9-4-5-12(13(19)20)18-7-9;14-12-5-4-9(7-18-12)8-19-11-3-1-2-10(6-11)13(15,16)17;8-7(9,10)5-2-1-3-6(11)4-5;7-6-2-1-5(4-9)3-8-6/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20);1-7H,8H2;1-4,11H;1-3,9H,4H2
InChIKeyJKHLTHOCCJDPLJ-UHFFFAOYSA-N
XLogP14.81
TPSA183.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.84
LogP ≤ 514.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid 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 (6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid?
The IUPAC name of (6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid (CID 158941455) is (6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for (6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for (6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid is COC(=O)c1ccc(COc2cccc(C(F)(F)F)c2)cn1.FC(F)(F)c1cccc(OCc2ccc(Cl)nc2)c1.O=C(O)c1ccc(COc2cccc(C(F)(F)F)c2)cn1.OCc1ccc(Cl)nc1.Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of (6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid?
The InChIKey is JKHLTHOCCJDPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3.C14H10F3NO3.C13H9ClF3NO.C7H5F3O.C6H6ClNO/c1-21-14(20)13-6-5-10(8-19-13)9-22-12-4-2-3-11(7-12)15(16,17)18;15-14(16,17)10-2-1-3-11(6-10)21-8-9-4-5-12(13(19)20)18-7-9;14-12-5-4-9(7-18-12)8-19-11-3-1-2-10(6-11)13(15,16)17;8-7(9,10)5-2-1-3-6(11)4-5;7-6-2-1-5(4-9)3-8-6/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20);1-7H,8H2;1-4,11H;1-3,9H,4H2.
What are the key properties of (6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid?
(6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid has a molecular weight of 1201.84 g/mol, XLogP of 14.81, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methanol;2-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine;methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;3-(trifluoromethyl)phenol;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158941455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).