methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate

C20H14F3NO2 — CID 11485101

IUPACmethyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C20H14F3NO2/c1-26-19(25)16-9-5-11-24-18(16)14-7-4-6-13(12-14)15-8-2-3-10-17(15)20(21,22)23/h2-12H,1H3
InChIKeyNZMCVRPFEJPBQH-UHFFFAOYSA-N
MW357.33 g/mol
LogP5.22
Rot. Bonds3

About methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate

methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate (PubChem CID 11485101) has the molecular formula C20H14F3NO2 and a molecular weight of 357.33 g/mol. Its IUPAC name is methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate
PubChem CID11485101
Molecular FormulaC20H14F3NO2
Molecular Weight357.33 g/mol
Exact Mass357.10
IUPAC Namemethyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C20H14F3NO2/c1-26-19(25)16-9-5-11-24-18(16)14-7-4-6-13(12-14)15-8-2-3-10-17(15)20(21,22)23/h2-12H,1H3
InChIKeyNZMCVRPFEJPBQH-UHFFFAOYSA-N
XLogP5.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.33
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl Nicotinate
CID 7191
6-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)cyclopropyl)-3-pyridinecarboxylic acid
CID 3922
Methyl quinoline-6-carboxylate
CID 736812
6-Phenylnicotinic acid
CID 120118
Methyl isoquinoline-5-carboxylate
CID 313259
Methyl 6-pyridin-3-yl-2-naphthoate
CID 11594132
Ethyl 2-methylnicotinate
CID 74401
Methyl 6-methylnicotinate
CID 231548
6-Phenylethynyl-nicotinic acid methyl ester
CID 14343219
(4-Tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate
CID 2361914
2-Pyridin-3-yl-benzo(d)(1,3)oxazin-4-one
CID 722912
6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-nicotinic acid
CID 10360455

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate (CID 11485101) is methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate is COC(=O)c1cccnc1-c1cccc(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate?
The InChIKey is NZMCVRPFEJPBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO2/c1-26-19(25)16-9-5-11-24-18(16)14-7-4-6-13(12-14)15-8-2-3-10-17(15)20(21,22)23/h2-12H,1H3.
What are the key properties of methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate?
methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate has a molecular weight of 357.33 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 11485101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).