(4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate

C18H8F3N3O2 — CID 129039878

IUPAC(4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate
SMILESN#Cc1c(F)cc(OC(=O)c2ccc(-c3ncccn3)cc2F)cc1F
InChIInChI=1S/C18H8F3N3O2/c19-14-6-10(17-23-4-1-5-24-17)2-3-12(14)18(25)26-11-7-15(20)13(9-22)16(21)8-11/h1-8H
InChIKeyBOUZDMIAEWNNOW-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.65
Rot. Bonds3

About (4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate

(4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate (PubChem CID 129039878) has the molecular formula C18H8F3N3O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate
PubChem CID129039878
Molecular FormulaC18H8F3N3O2
Molecular Weight355.28 g/mol
Exact Mass355.06
IUPAC Name(4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate
SMILESN#Cc1c(F)cc(OC(=O)c2ccc(-c3ncccn3)cc2F)cc1F
InChIInChI=1S/C18H8F3N3O2/c19-14-6-10(17-23-4-1-5-24-17)2-3-12(14)18(25)26-11-7-15(20)13(9-22)16(21)8-11/h1-8H
InChIKeyBOUZDMIAEWNNOW-UHFFFAOYSA-N
XLogP3.65
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3,5-difluorophenyl) benzoate
CID 56628718
(4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine
CID 90899998
[4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate
CID 144581650
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698206
(4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate
CID 163543701
[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 101239592
(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
CID 158281240
(4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate
CID 91483040
(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate
CID 59069860
[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708922
(4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate
CID 70145832
dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 2462733

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate (CID 129039878) is (4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate is N#Cc1c(F)cc(OC(=O)c2ccc(-c3ncccn3)cc2F)cc1F.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate?
The InChIKey is BOUZDMIAEWNNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F3N3O2/c19-14-6-10(17-23-4-1-5-24-17)2-3-12(14)18(25)26-11-7-15(20)13(9-22)16(21)8-11/h1-8H.
What are the key properties of (4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate?
(4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate has a molecular weight of 355.28 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate is sourced from PubChem (CID 129039878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).