bis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate

C27H31Cl5F12N4O5 — CID 161277055

IUPACbis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate
SMILESCc1ncc(F)cc1Cl.Cc1ncc(F)cc1Cl.FCF.FCF.FCF.FCF.Fc1cnc(Cl)c(Cl)c1.O.O.O.O.O=Cc1ncc(F)cc1Cl
InChIInChI=1S/C6H3ClFNO.2C6H5ClFN.C5H2Cl2FN.4CH2F2.4H2O/c7-5-1-4(8)2-9-6(5)3-10;2*1-4-6(7)2-5(8)3-9-4;6-4-1-3(8)2-9-5(4)7;4*2-1-3;;;;/h1-3H;2*2-3H,1H3;1-2H;4*1H2;4*1H2
InChIKeyUZAYPOLXHBAOBR-UHFFFAOYSA-N
MW896.81 g/mol
LogP8.81
Rot. Bonds1

About bis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate

bis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate (PubChem CID 161277055) has the molecular formula C27H31Cl5F12N4O5 and a molecular weight of 896.81 g/mol. Its IUPAC name is bis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate.

Molecular Properties

Compound Namebis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate
PubChem CID161277055
Molecular FormulaC27H31Cl5F12N4O5
Molecular Weight896.81 g/mol
Exact Mass894.05
IUPAC Namebis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate
SMILESCc1ncc(F)cc1Cl.Cc1ncc(F)cc1Cl.FCF.FCF.FCF.FCF.Fc1cnc(Cl)c(Cl)c1.O.O.O.O.O=Cc1ncc(F)cc1Cl
InChIInChI=1S/C6H3ClFNO.2C6H5ClFN.C5H2Cl2FN.4CH2F2.4H2O/c7-5-1-4(8)2-9-6(5)3-10;2*1-4-6(7)2-5(8)3-9-4;6-4-1-3(8)2-9-5(4)7;4*2-1-3;;;;/h1-3H;2*2-3H,1H3;1-2H;4*1H2;4*1H2
InChIKeyUZAYPOLXHBAOBR-UHFFFAOYSA-N
XLogP8.81
TPSA194.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.81
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 bis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate?
The IUPAC name of bis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate (CID 161277055) is bis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate.
What is the SMILES notation for bis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate?
The canonical SMILES for bis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate is Cc1ncc(F)cc1Cl.Cc1ncc(F)cc1Cl.FCF.FCF.FCF.FCF.Fc1cnc(Cl)c(Cl)c1.O.O.O.O.O=Cc1ncc(F)cc1Cl.
What is the InChIKey of bis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate?
The InChIKey is UZAYPOLXHBAOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClFNO.2C6H5ClFN.C5H2Cl2FN.4CH2F2.4H2O/c7-5-1-4(8)2-9-6(5)3-10;2*1-4-6(7)2-5(8)3-9-4;6-4-1-3(8)2-9-5(4)7;4*2-1-3;;;;/h1-3H;2*2-3H,1H3;1-2H;4*1H2;4*1H2.
What are the key properties of bis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate?
bis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate has a molecular weight of 896.81 g/mol, XLogP of 8.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloro-5-fluoro-2-methylpyridine);3-chloro-5-fluoropyridine-2-carbaldehyde;2,3-dichloro-5-fluoropyridine;tetrakis(difluoromethane);tetrahydrate is sourced from PubChem (CID 161277055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).