ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate

C12H17BrFNO2 — CID 164904310

IUPACethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate
SMILESCC.CNc1c(C(=O)OC)cc(C)c(Br)c1F
InChIInChI=1S/C10H11BrFNO2.C2H6/c1-5-4-6(10(14)15-3)9(13-2)8(12)7(5)11;1-2/h4,13H,1-3H3;1-2H3
InChIKeyGPQGTLXCDPAMIO-UHFFFAOYSA-N
MW306.18 g/mol
LogP3.75
Rot. Bonds2

About ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate

ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate (PubChem CID 164904310) has the molecular formula C12H17BrFNO2 and a molecular weight of 306.18 g/mol. Its IUPAC name is ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate.

Molecular Properties

Compound Nameethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate
PubChem CID164904310
Molecular FormulaC12H17BrFNO2
Molecular Weight306.18 g/mol
Exact Mass305.04
IUPAC Nameethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate
SMILESCC.CNc1c(C(=O)OC)cc(C)c(Br)c1F
InChIInChI=1S/C10H11BrFNO2.C2H6/c1-5-4-6(10(14)15-3)9(13-2)8(12)7(5)11;1-2/h4,13H,1-3H3;1-2H3
InChIKeyGPQGTLXCDPAMIO-UHFFFAOYSA-N
XLogP3.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate
CID 164904271
methyl 6-bromo-5-fluoro-8-methyl-4-(methylamino)quinoline-3-carboxylate
CID 102614924
methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate
CID 164568816
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate
CID 176920388
dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate
CID 164920115
methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate
CID 164606411
methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
CID 57495652
ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate
CID 176931839
methyl 5,8-difluoro-6-methyl-4-(methylamino)quinoline-3-carboxylate
CID 103587309
methyl 4-bromo-2-hydroxy-5-methylbenzoate
CID 66611909
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate?
The IUPAC name of ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate (CID 164904310) is ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate.
What is the SMILES notation for ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate?
The canonical SMILES for ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate is CC.CNc1c(C(=O)OC)cc(C)c(Br)c1F.
What is the InChIKey of ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate?
The InChIKey is GPQGTLXCDPAMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2.C2H6/c1-5-4-6(10(14)15-3)9(13-2)8(12)7(5)11;1-2/h4,13H,1-3H3;1-2H3.
What are the key properties of ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate?
ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate has a molecular weight of 306.18 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate is sourced from PubChem (CID 164904310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).