3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid

C15H19BrFNO3 — CID 86672664

IUPAC3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid
SMILESCCN(c1cc(Br)c(F)c(C(=O)O)c1C)C1CCOCC1
InChIInChI=1S/C15H19BrFNO3/c1-3-18(10-4-6-21-7-5-10)12-8-11(16)14(17)13(9(12)2)15(19)20/h8,10H,3-7H2,1-2H3,(H,19,20)
InChIKeyWFEUIVYEZPZERZ-UHFFFAOYSA-N
MW360.22 g/mol
LogP3.60
Rot. Bonds4

About 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid

3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid (PubChem CID 86672664) has the molecular formula C15H19BrFNO3 and a molecular weight of 360.22 g/mol. Its IUPAC name is 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid
PubChem CID86672664
Molecular FormulaC15H19BrFNO3
Molecular Weight360.22 g/mol
Exact Mass359.05
IUPAC Name3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid
SMILESCCN(c1cc(Br)c(F)c(C(=O)O)c1C)C1CCOCC1
InChIInChI=1S/C15H19BrFNO3/c1-3-18(10-4-6-21-7-5-10)12-8-11(16)14(17)13(9(12)2)15(19)20/h8,10H,3-7H2,1-2H3,(H,19,20)
InChIKeyWFEUIVYEZPZERZ-UHFFFAOYSA-N
XLogP3.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid (CID 86672664) is 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid is CCN(c1cc(Br)c(F)c(C(=O)O)c1C)C1CCOCC1.
What is the InChIKey of 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid?
The InChIKey is WFEUIVYEZPZERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3/c1-3-18(10-4-6-21-7-5-10)12-8-11(16)14(17)13(9(12)2)15(19)20/h8,10H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid?
3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid has a molecular weight of 360.22 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid is sourced from PubChem (CID 86672664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).