[4-(trifluoromethyl)phenyl] pyridine-3-carboxylate

C13H8F3NO2 — CID 144826285

IUPAC[4-(trifluoromethyl)phenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)c1cccnc1
InChIInChI=1S/C13H8F3NO2/c14-13(15,16)10-3-5-11(6-4-10)19-12(18)9-2-1-7-17-8-9/h1-8H
InChIKeyBCCLNMLRKJOGGQ-UHFFFAOYSA-N
MW267.21 g/mol
LogP3.32
Rot. Bonds2

About [4-(trifluoromethyl)phenyl] pyridine-3-carboxylate

[4-(trifluoromethyl)phenyl] pyridine-3-carboxylate (PubChem CID 144826285) has the molecular formula C13H8F3NO2 and a molecular weight of 267.21 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] pyridine-3-carboxylate
PubChem CID144826285
Molecular FormulaC13H8F3NO2
Molecular Weight267.21 g/mol
Exact Mass267.05
IUPAC Name[4-(trifluoromethyl)phenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)c1cccnc1
InChIInChI=1S/C13H8F3NO2/c14-13(15,16)10-3-5-11(6-4-10)19-12(18)9-2-1-7-17-8-9/h1-8H
InChIKeyBCCLNMLRKJOGGQ-UHFFFAOYSA-N
XLogP3.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-(pyridine-3-carbonyloxy)phenyl]propan-2-yl]phenyl] pyridine-3-carboxylate
CID 143295280
[4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 2424515
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
tripyridin-3-yl benzene-1,3,5-tricarboxylate
CID 102031459
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
CID 166350517
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
(111C)methyl pyridine-3-carboxylate
CID 11309537
[4-[(phenylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
CID 3277359
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
2-(pyridine-3-carbonyl)-4-(trifluoromethyl)benzoic acid
CID 10085854

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] pyridine-3-carboxylate (CID 144826285) is [4-(trifluoromethyl)phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] pyridine-3-carboxylate is O=C(Oc1ccc(C(F)(F)F)cc1)c1cccnc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] pyridine-3-carboxylate?
The InChIKey is BCCLNMLRKJOGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2/c14-13(15,16)10-3-5-11(6-4-10)19-12(18)9-2-1-7-17-8-9/h1-8H.
What are the key properties of [4-(trifluoromethyl)phenyl] pyridine-3-carboxylate?
[4-(trifluoromethyl)phenyl] pyridine-3-carboxylate has a molecular weight of 267.21 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 144826285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).