(6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate

C33H27Cl5F5N5O6 — CID 161112049

IUPAC(6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cc(F)c(Cl)nc1Cl.Cc1ncc(C=O)cc1F.Cc1ncc(CO)cc1F.OCc1cc(F)c(Cl)nc1Cl.OCc1cnc(Cl)c(F)c1
InChIInChI=1S/C7H4Cl2FNO2.C7H8FNO.C7H6FNO.C6H4Cl2FNO.C6H5ClFNO/c1-13-7(12)3-2-4(10)6(9)11-5(3)8;2*1-5-7(8)2-6(4-10)3-9-5;7-5-3(2-11)1-4(9)6(8)10-5;7-6-5(8)1-4(3-10)2-9-6/h2H,1H3;2-3,10H,4H2,1H3;2-4H,1H3;1,11H,2H2;1-2,10H,3H2
InChIKeyUJUXZRGZXIDZKO-UHFFFAOYSA-N
MW861.86 g/mol
LogP8.06
Rot. Bonds5

About (6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate

(6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate (PubChem CID 161112049) has the molecular formula C33H27Cl5F5N5O6 and a molecular weight of 861.86 g/mol. Its IUPAC name is (6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name(6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate
PubChem CID161112049
Molecular FormulaC33H27Cl5F5N5O6
Molecular Weight861.86 g/mol
Exact Mass859.03
IUPAC Name(6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cc(F)c(Cl)nc1Cl.Cc1ncc(C=O)cc1F.Cc1ncc(CO)cc1F.OCc1cc(F)c(Cl)nc1Cl.OCc1cnc(Cl)c(F)c1
InChIInChI=1S/C7H4Cl2FNO2.C7H8FNO.C7H6FNO.C6H4Cl2FNO.C6H5ClFNO/c1-13-7(12)3-2-4(10)6(9)11-5(3)8;2*1-5-7(8)2-6(4-10)3-9-5;7-5-3(2-11)1-4(9)6(8)10-5;7-6-5(8)1-4(3-10)2-9-6/h2H,1H3;2-3,10H,4H2,1H3;2-4H,1H3;1,11H,2H2;1-2,10H,3H2
InChIKeyUJUXZRGZXIDZKO-UHFFFAOYSA-N
XLogP8.06
TPSA168.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.86
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate?
The IUPAC name of (6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate (CID 161112049) is (6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for (6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate?
The canonical SMILES for (6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate is COC(=O)c1cc(F)c(Cl)nc1Cl.Cc1ncc(C=O)cc1F.Cc1ncc(CO)cc1F.OCc1cc(F)c(Cl)nc1Cl.OCc1cnc(Cl)c(F)c1.
What is the InChIKey of (6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate?
The InChIKey is UJUXZRGZXIDZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2FNO2.C7H8FNO.C7H6FNO.C6H4Cl2FNO.C6H5ClFNO/c1-13-7(12)3-2-4(10)6(9)11-5(3)8;2*1-5-7(8)2-6(4-10)3-9-5;7-5-3(2-11)1-4(9)6(8)10-5;7-6-5(8)1-4(3-10)2-9-6/h2H,1H3;2-3,10H,4H2,1H3;2-4H,1H3;1,11H,2H2;1-2,10H,3H2.
What are the key properties of (6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate?
(6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate has a molecular weight of 861.86 g/mol, XLogP of 8.06, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-5-fluoro-3-pyridinyl)methanol;(2,6-dichloro-5-fluoro-3-pyridinyl)methanol;5-fluoro-6-methylpyridine-3-carbaldehyde;(5-fluoro-6-methyl-3-pyridinyl)methanol;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 161112049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).