5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid

C15H18BrF2NO3 — CID 86672669

IUPAC5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Br)cc1N(CC(F)F)C1CCOCC1
InChIInChI=1S/C15H18BrF2NO3/c1-9-12(15(20)21)6-10(16)7-13(9)19(8-14(17)18)11-2-4-22-5-3-11/h6-7,11,14H,2-5,8H2,1H3,(H,20,21)
InChIKeyZVKOZULFZSDMJF-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.71
Rot. Bonds5

About 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid

5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid (PubChem CID 86672669) has the molecular formula C15H18BrF2NO3 and a molecular weight of 378.21 g/mol. Its IUPAC name is 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid
PubChem CID86672669
Molecular FormulaC15H18BrF2NO3
Molecular Weight378.21 g/mol
Exact Mass377.04
IUPAC Name5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Br)cc1N(CC(F)F)C1CCOCC1
InChIInChI=1S/C15H18BrF2NO3/c1-9-12(15(20)21)6-10(16)7-13(9)19(8-14(17)18)11-2-4-22-5-3-11/h6-7,11,14H,2-5,8H2,1H3,(H,20,21)
InChIKeyZVKOZULFZSDMJF-UHFFFAOYSA-N
XLogP3.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid (CID 86672669) is 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid is Cc1c(C(=O)O)cc(Br)cc1N(CC(F)F)C1CCOCC1.
What is the InChIKey of 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid?
The InChIKey is ZVKOZULFZSDMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO3/c1-9-12(15(20)21)6-10(16)7-13(9)19(8-14(17)18)11-2-4-22-5-3-11/h6-7,11,14H,2-5,8H2,1H3,(H,20,21).
What are the key properties of 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid?
5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid has a molecular weight of 378.21 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2,2-difluoroethyl(oxan-4-yl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 86672669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).