6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol

C13H9Cl2F3N2O2 — CID 158495790

IUPAC6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol
SMILESO=Cc1ccc(Cl)nc1.OC(c1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C7H5ClF3NO.C6H4ClNO/c8-5-2-1-4(3-12-5)6(13)7(9,10)11;7-6-2-1-5(4-9)3-8-6/h1-3,6,13H;1-4H
InChIKeyHJGPQSIEEAXUGS-UHFFFAOYSA-N
MW353.13 g/mol
LogP3.88
Rot. Bonds2

About 6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol

6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol (PubChem CID 158495790) has the molecular formula C13H9Cl2F3N2O2 and a molecular weight of 353.13 g/mol. Its IUPAC name is 6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol
PubChem CID158495790
Molecular FormulaC13H9Cl2F3N2O2
Molecular Weight353.13 g/mol
Exact Mass352.00
IUPAC Name6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol
SMILESO=Cc1ccc(Cl)nc1.OC(c1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C7H5ClF3NO.C6H4ClNO/c8-5-2-1-4(3-12-5)6(13)7(9,10)11;7-6-2-1-5(4-9)3-8-6/h1-3,6,13H;1-4H
InChIKeyHJGPQSIEEAXUGS-UHFFFAOYSA-N
XLogP3.88
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Chloronicotinic acid
CID 79222
3-Pyridinecarboxylic acid, (5-chloro-3-pyridinyl)methyl ester
CID 211895
3-Pyridinecarboxylic acid, 5-chloro-, 3-pyridinylmethyl ester
CID 211897
6-Chloro-4-(trifluoromethyl)nicotinic acid
CID 2783382
2-(6-Chloro-3-pyridinyl)-1-(4-fluorophenyl)-2-hydroxyethanone
CID 17959855
3,5-Dichloropyridine-4-carboxylic acid;2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 67661702
6-Chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid
CID 87199170
2-Chloro-3-fluoropyridine-4-carboxylic acid;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate
CID 87439911
2,6-Dichloropyridine-3-carboxylic acid;4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88347369
[Methyl-[4-(trifluoromethyl)pyridine-3-carbonyl]amino] 6-chloropyridine-3-carboxylate
CID 90060823
2-(4-Chloro-2-fluorobenzenecarboximidoyl)-1-(6-chloro-3-pyridinyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one
CID 91156097
1-(6-Chloro-3-pyridinyl)-2-(4-fluorophenyl)-2-hydroxyethanone
CID 91426775

Frequently Asked Questions

What is the IUPAC name of 6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol?
The IUPAC name of 6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol (CID 158495790) is 6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol is O=Cc1ccc(Cl)nc1.OC(c1ccc(Cl)nc1)C(F)(F)F.
What is the InChIKey of 6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol?
The InChIKey is HJGPQSIEEAXUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NO.C6H4ClNO/c8-5-2-1-4(3-12-5)6(13)7(9,10)11;7-6-2-1-5(4-9)3-8-6/h1-3,6,13H;1-4H.
What are the key properties of 6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol?
6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol has a molecular weight of 353.13 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyridine-3-carbaldehyde;1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 158495790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).