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

C24H20F4N4O2 — CID 85469123

IUPAC3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCC(C)NCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)nnn4C)c(F)c2F)c1
InChIInChI=1S/C24H20F4N4O2/c1-11(2)29-10-12-5-4-6-13(7-12)17-19(25)21(27)18(22(28)20(17)26)14-8-15(24(33)34)23-16(9-14)30-31-32(23)3/h4-9,11,29H,10H2,1-3H3,(H,33,34)
InChIKeyQDDCXZNZAZQGRM-UHFFFAOYSA-N
MW472.44 g/mol
LogP5.05
Rot. Bonds6

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

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid (PubChem CID 85469123) has the molecular formula C24H20F4N4O2 and a molecular weight of 472.44 g/mol. Its IUPAC name is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid
PubChem CID85469123
Molecular FormulaC24H20F4N4O2
Molecular Weight472.44 g/mol
Exact Mass472.15
IUPAC Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCC(C)NCc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)nnn4C)c(F)c2F)c1
InChIInChI=1S/C24H20F4N4O2/c1-11(2)29-10-12-5-4-6-13(7-12)17-19(25)21(27)18(22(28)20(17)26)14-8-15(24(33)34)23-16(9-14)30-31-32(23)3/h4-9,11,29H,10H2,1-3H3,(H,33,34)
InChIKeyQDDCXZNZAZQGRM-UHFFFAOYSA-N
XLogP5.05
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 55.05
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-[(propan-2-ylamino)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid (CID 85469123) is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid is CC(C)NCc1cccc(-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-[(propan-2-ylamino)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid?
The InChIKey is QDDCXZNZAZQGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O2/c1-11(2)29-10-12-5-4-6-13(7-12)17-19(25)21(27)18(22(28)20(17)26)14-8-15(24(33)34)23-16(9-14)30-31-32(23)3/h4-9,11,29H,10H2,1-3H3,(H,33,34).
What are the key properties of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid?
3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid has a molecular weight of 472.44 g/mol, XLogP of 5.05, 6 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-[(propan-2-ylamino)methyl]phenyl]phenyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 85469123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).