(2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate

C15H10F4N2O2 — CID 118930403

IUPAC(2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate
SMILESCC(C)=Nc1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cn1
InChIInChI=1S/C15H10F4N2O2/c1-7(2)21-11-4-3-8(6-20-11)15(22)23-14-12(18)9(16)5-10(17)13(14)19/h3-6H,1-2H3
InChIKeyURPCJDJHKZSNLC-UHFFFAOYSA-N
MW326.25 g/mol
LogP3.97
Rot. Bonds3

About (2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate

(2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate (PubChem CID 118930403) has the molecular formula C15H10F4N2O2 and a molecular weight of 326.25 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate
PubChem CID118930403
Molecular FormulaC15H10F4N2O2
Molecular Weight326.25 g/mol
Exact Mass326.07
IUPAC Name(2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate
SMILESCC(C)=Nc1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cn1
InChIInChI=1S/C15H10F4N2O2/c1-7(2)21-11-4-3-8(6-20-11)15(22)23-14-12(18)9(16)5-10(17)13(14)19/h3-6H,1-2H3
InChIKeyURPCJDJHKZSNLC-UHFFFAOYSA-N
XLogP3.97
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,5-dicarboxylate
CID 11103094
(2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium
CID 158687026
(2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate
CID 121361179
(2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate
CID 130433132
bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate
CID 87905798
trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium
CID 135564395
methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate
CID 176652645
(2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate
CID 140935127
(2,3,5,6-tetrafluorophenyl) N-methylcarbamate
CID 155696614
4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide
CID 17424462
ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
CID 143222867
(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate
CID 86091811

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate (CID 118930403) is (2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate is CC(C)=Nc1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cn1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate?
The InChIKey is URPCJDJHKZSNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2O2/c1-7(2)21-11-4-3-8(6-20-11)15(22)23-14-12(18)9(16)5-10(17)13(14)19/h3-6H,1-2H3.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate?
(2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate has a molecular weight of 326.25 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate is sourced from PubChem (CID 118930403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).