5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid

C20H14F3NO2 — CID 58415794

IUPAC5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid
SMILESCc1ccc(Cc2ccc(-c3c(F)ccc(F)c3F)nc2)c(C(=O)O)c1
InChIInChI=1S/C20H14F3NO2/c1-11-2-4-13(14(8-11)20(25)26)9-12-3-7-17(24-10-12)18-15(21)5-6-16(22)19(18)23/h2-8,10H,9H2,1H3,(H,25,26)
InChIKeyLWRMEWKFOBUNJI-UHFFFAOYSA-N
MW357.33 g/mol
LogP4.76
Rot. Bonds4

About 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid

5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid (PubChem CID 58415794) has the molecular formula C20H14F3NO2 and a molecular weight of 357.33 g/mol. Its IUPAC name is 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid
PubChem CID58415794
Molecular FormulaC20H14F3NO2
Molecular Weight357.33 g/mol
Exact Mass357.10
IUPAC Name5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid
SMILESCc1ccc(Cc2ccc(-c3c(F)ccc(F)c3F)nc2)c(C(=O)O)c1
InChIInChI=1S/C20H14F3NO2/c1-11-2-4-13(14(8-11)20(25)26)9-12-3-7-17(24-10-12)18-15(21)5-6-16(22)19(18)23/h2-8,10H,9H2,1H3,(H,25,26)
InChIKeyLWRMEWKFOBUNJI-UHFFFAOYSA-N
XLogP4.76
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Fusaric Acid
CID 3442
6-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)cyclopropyl)-3-pyridinecarboxylic acid
CID 3922
Isoquinoline-3-carboxylic acid
CID 124656
2,6-Diphenylisonicotinic acid
CID 3490694
2-(Pyridin-3-yl)benzoic acid
CID 2760505
3-(Pyridin-3-yl)benzoic acid
CID 2795575
Isoquinoline-5-carboxylic acid
CID 260936
4-Pyridin-3-yl-benzoic acid
CID 1515244
2-(2,4-Dimethylphenyl)quinoline-4-carboxylic acid
CID 230602
2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
Methyl 6-pyridin-3-yl-2-naphthoate
CID 11594132
Aminopyridine N-oxide, 57
CID 24746459

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid?
The IUPAC name of 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid (CID 58415794) is 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid?
The canonical SMILES for 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid is Cc1ccc(Cc2ccc(-c3c(F)ccc(F)c3F)nc2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid?
The InChIKey is LWRMEWKFOBUNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO2/c1-11-2-4-13(14(8-11)20(25)26)9-12-3-7-17(24-10-12)18-15(21)5-6-16(22)19(18)23/h2-8,10H,9H2,1H3,(H,25,26).
What are the key properties of 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid?
5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid has a molecular weight of 357.33 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid is sourced from PubChem (CID 58415794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).