ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate

C18H11ClF10N2O2 — CID 23631003

IUPACethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1Nc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1F
InChIInChI=1S/C18H11ClF10N2O2/c1-2-33-14(32)9-7-30-13(19)6-12(9)31-11-4-3-8(5-10(11)20)15(21,22)16(23,24)17(25,26)18(27,28)29/h3-7H,2H2,1H3,(H,30,31)
InChIKeyKJRWQMYQQFBJMR-UHFFFAOYSA-N
MW512.73 g/mol
LogP6.72
Rot. Bonds7

About ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate

ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate (PubChem CID 23631003) has the molecular formula C18H11ClF10N2O2 and a molecular weight of 512.73 g/mol. Its IUPAC name is ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate
PubChem CID23631003
Molecular FormulaC18H11ClF10N2O2
Molecular Weight512.73 g/mol
Exact Mass512.03
IUPAC Nameethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1Nc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1F
InChIInChI=1S/C18H11ClF10N2O2/c1-2-33-14(32)9-7-30-13(19)6-12(9)31-11-4-3-8(5-10(11)20)15(21,22)16(23,24)17(25,26)18(27,28)29/h3-7H,2H2,1H3,(H,30,31)
InChIKeyKJRWQMYQQFBJMR-UHFFFAOYSA-N
XLogP6.72
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 86657942
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
[6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 158099879
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
methyl 6-chloro-4-(5-chloro-2-methylanilino)pyridine-3-carboxylate
CID 118431050
ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477194
ethyl 6-chloro-4-[[(1S)-3-fluorocyclopentyl]amino]pyridine-3-carboxylate
CID 118206480
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate
CID 46358297
ethyl 6-chloro-4-[[(2S)-2-hydroxycyclopentyl]amino]pyridine-3-carboxylate
CID 90134297
ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate
CID 90134379
ethyl 4-(2,5-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477181

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate (CID 23631003) is ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1Nc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1F.
What is the InChIKey of ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate?
The InChIKey is KJRWQMYQQFBJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF10N2O2/c1-2-33-14(32)9-7-30-13(19)6-12(9)31-11-4-3-8(5-10(11)20)15(21,22)16(23,24)17(25,26)18(27,28)29/h3-7H,2H2,1H3,(H,30,31).
What are the key properties of ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate?
ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate has a molecular weight of 512.73 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 23631003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).