3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid

C22H16F4N4O2 — CID 85469124

IUPAC3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCNCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)nnn4C)c(F)c2F)c1
InChIInChI=1S/C22H16F4N4O2/c1-27-9-10-4-3-5-11(6-10)15-17(23)19(25)16(20(26)18(15)24)12-7-13(22(31)32)21-14(8-12)28-29-30(21)2/h3-8,27H,9H2,1-2H3,(H,31,32)
InChIKeySWIRELOGAITFNG-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.28
Rot. Bonds5

About 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (PubChem CID 85469124) has the molecular formula C22H16F4N4O2 and a molecular weight of 444.39 g/mol. Its IUPAC name is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
PubChem CID85469124
Molecular FormulaC22H16F4N4O2
Molecular Weight444.39 g/mol
Exact Mass444.12
IUPAC Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCNCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)nnn4C)c(F)c2F)c1
InChIInChI=1S/C22H16F4N4O2/c1-27-9-10-4-3-5-11(6-10)15-17(23)19(25)16(20(26)18(15)24)12-7-13(22(31)32)21-14(8-12)28-29-30(21)2/h3-8,27H,9H2,1-2H3,(H,31,32)
InChIKeySWIRELOGAITFNG-UHFFFAOYSA-N
XLogP4.28
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (CID 85469124) is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is CNCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)nnn4C)c(F)c2F)c1.
What is the InChIKey of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The InChIKey is SWIRELOGAITFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O2/c1-27-9-10-4-3-5-11(6-10)15-17(23)19(25)16(20(26)18(15)24)12-7-13(22(31)32)21-14(8-12)28-29-30(21)2/h3-8,27H,9H2,1-2H3,(H,31,32).
What are the key properties of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid has a molecular weight of 444.39 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(methylaminomethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 85469124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).