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

C16H21BrFNO3 — CID 86672663

IUPACmethyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate
SMILESCCN(c1cc(Br)c(F)c(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C16H21BrFNO3/c1-4-19(11-5-7-22-8-6-11)13-9-12(17)15(18)14(10(13)2)16(20)21-3/h9,11H,4-8H2,1-3H3
InChIKeyGFKQEWMDOCGKTL-UHFFFAOYSA-N
MW374.25 g/mol
LogP3.69
Rot. Bonds4

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

methyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate (PubChem CID 86672663) has the molecular formula C16H21BrFNO3 and a molecular weight of 374.25 g/mol. Its IUPAC name is methyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate
PubChem CID86672663
Molecular FormulaC16H21BrFNO3
Molecular Weight374.25 g/mol
Exact Mass373.07
IUPAC Namemethyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate
SMILESCCN(c1cc(Br)c(F)c(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C16H21BrFNO3/c1-4-19(11-5-7-22-8-6-11)13-9-12(17)15(18)14(10(13)2)16(20)21-3/h9,11H,4-8H2,1-3H3
InChIKeyGFKQEWMDOCGKTL-UHFFFAOYSA-N
XLogP3.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate with MolForge

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Related Compounds

methyl 5-bromo-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methylbenzoate
CID 70872485
methyl 5-bromo-2-methyl-3-((tetrahydro-2H-pyran-4-yl)amino)benzoate
CID 70872676
Methyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 11795925
5-Bromo-3-dibenzylamino-2-fluorobenzoic acid ethyl ester
CID 68816369
5-Bromo-2-methyl-3-[(oxan-4-yl)(2,2,2-trifluoroethyl)amino]benzoic acid
CID 70872356
Methyl 5-bromo-2-methyl-3-[(oxan-4-yl)(2,2,2-trifluoroethyl)amino]benzoate
CID 70872517
Methyl 3-amino-5-bromo-6-fluoro-2-methylbenzoate
CID 84076173
Methyl 3-bromo-2-fluoro-6-methyl-5-[(oxan-4-yl)amino]benzoate
CID 86672662
3-Bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid
CID 86672664
5-Bromo-3-[(2,2-difluoroethyl)(oxan-4-yl)amino]-2-methylbenzoic acid
CID 86672669
Methyl 5-bromo-3-[(2,2-difluoroethyl)(oxan-4-yl)amino]-2-methylbenzoate
CID 86684895
Methyl 5-bromo-2-fluoro-3-(oxan-4-ylamino)benzoate
CID 118255946

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate?
The IUPAC name of methyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate (CID 86672663) is methyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate.
What is the SMILES notation for methyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate?
The canonical SMILES for methyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate is CCN(c1cc(Br)c(F)c(C(=O)OC)c1C)C1CCOCC1.
What is the InChIKey of methyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate?
The InChIKey is GFKQEWMDOCGKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO3/c1-4-19(11-5-7-22-8-6-11)13-9-12(17)15(18)14(10(13)2)16(20)21-3/h9,11H,4-8H2,1-3H3.
What are the key properties of methyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate?
methyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate has a molecular weight of 374.25 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate is sourced from PubChem (CID 86672663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).