methyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate

C14H10F3NO2 — CID 135044205

IUPACmethyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1-c1ccccn1
InChIInChI=1S/C14H10F3NO2/c1-20-13(19)11-8-9(14(15,16)17)5-6-10(11)12-4-2-3-7-18-12/h2-8H,1H3
InChIKeyDXXFGXXQKWXSHH-UHFFFAOYSA-N
MW281.23 g/mol
LogP3.55
Rot. Bonds2

About methyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate

methyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate (PubChem CID 135044205) has the molecular formula C14H10F3NO2 and a molecular weight of 281.23 g/mol. Its IUPAC name is methyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate
PubChem CID135044205
Molecular FormulaC14H10F3NO2
Molecular Weight281.23 g/mol
Exact Mass281.07
IUPAC Namemethyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1-c1ccccn1
InChIInChI=1S/C14H10F3NO2/c1-20-13(19)11-8-9(14(15,16)17)5-6-10(11)12-4-2-3-7-18-12/h2-8H,1H3
InChIKeyDXXFGXXQKWXSHH-UHFFFAOYSA-N
XLogP3.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Methyl isoquinoline-5-carboxylate
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Methyl 3-isoquinolinecarboxylate
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Methyl 6-pyridin-3-yl-2-naphthoate
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4-(2-Pyridyl)Benzoic Acid
CID 821692
Methyl 2-(difluoromethyl)isonicotinate
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4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
Benzoylmethyl pyridine-4-carboxylate
CID 2346313
(4-Tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate
CID 2361914
methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate
CID 6070576

Frequently Asked Questions

What is the IUPAC name of methyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate (CID 135044205) is methyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)ccc1-c1ccccn1.
What is the InChIKey of methyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate?
The InChIKey is DXXFGXXQKWXSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2/c1-20-13(19)11-8-9(14(15,16)17)5-6-10(11)12-4-2-3-7-18-12/h2-8H,1H3.
What are the key properties of methyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate?
methyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate has a molecular weight of 281.23 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pyridin-2-yl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 135044205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).