5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid

C15H17BrF3NO3 — CID 70872356

IUPAC5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCc1c(C(=O)O)cc(Br)cc1N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C15H17BrF3NO3/c1-9-12(14(21)22)6-10(16)7-13(9)20(8-15(17,18)19)11-2-4-23-5-3-11/h6-7,11H,2-5,8H2,1H3,(H,21,22)
InChIKeySKUGOAYBECOCBK-UHFFFAOYSA-N
MW396.20 g/mol
LogP4.00
Rot. Bonds4

About 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid

5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid (PubChem CID 70872356) has the molecular formula C15H17BrF3NO3 and a molecular weight of 396.20 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid
PubChem CID70872356
Molecular FormulaC15H17BrF3NO3
Molecular Weight396.20 g/mol
Exact Mass395.03
IUPAC Name5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCc1c(C(=O)O)cc(Br)cc1N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C15H17BrF3NO3/c1-9-12(14(21)22)6-10(16)7-13(9)20(8-15(17,18)19)11-2-4-23-5-3-11/h6-7,11H,2-5,8H2,1H3,(H,21,22)
InChIKeySKUGOAYBECOCBK-UHFFFAOYSA-N
XLogP4.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid (CID 70872356) is 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid is Cc1c(C(=O)O)cc(Br)cc1N(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid?
The InChIKey is SKUGOAYBECOCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3NO3/c1-9-12(14(21)22)6-10(16)7-13(9)20(8-15(17,18)19)11-2-4-23-5-3-11/h6-7,11H,2-5,8H2,1H3,(H,21,22).
What are the key properties of 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid?
5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid has a molecular weight of 396.20 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid is sourced from PubChem (CID 70872356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).