ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate

C11H14BrFO2 — CID 145446517

IUPACethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
SMILESCC.COC(=O)c1c(C)ccc(Br)c1F
InChIInChI=1S/C9H8BrFO2.C2H6/c1-5-3-4-6(10)8(11)7(5)9(12)13-2;1-2/h3-4H,1-2H3;1-2H3
InChIKeyMQTIWTRIIMVWOT-UHFFFAOYSA-N
MW277.13 g/mol
LogP3.71
Rot. Bonds1

About ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate

ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate (PubChem CID 145446517) has the molecular formula C11H14BrFO2 and a molecular weight of 277.13 g/mol. Its IUPAC name is ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate.

Molecular Properties

Compound Nameethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
PubChem CID145446517
Molecular FormulaC11H14BrFO2
Molecular Weight277.13 g/mol
Exact Mass276.02
IUPAC Nameethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
SMILESCC.COC(=O)c1c(C)ccc(Br)c1F
InChIInChI=1S/C9H8BrFO2.C2H6/c1-5-3-4-6(10)8(11)7(5)9(12)13-2;1-2/h3-4H,1-2H3;1-2H3
InChIKeyMQTIWTRIIMVWOT-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-amino-2-fluoro-6-methylbenzoate
CID 84768925
methyl 3-bromo-2-iodo-6-methylbenzoate
CID 171033899
methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate
CID 171010650
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 2-amino-6-bromo-3-methylbenzoate
CID 60836124
methyl 6-bromo-2-fluoro-3-methoxybenzoate
CID 67053695
methyl 2-amino-4-bromo-3-fluorobenzoate
CID 118513566
methyl 2,6-dibromo-3-fluorobenzoate
CID 121228063
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
methyl 3-amino-2-bromo-6-methylbenzoate
CID 131481645
methyl 4-(4-bromo-2,3-difluorophenyl)-2-methylpyridine-3-carboxylate
CID 86710363

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate?
The IUPAC name of ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate (CID 145446517) is ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate.
What is the SMILES notation for ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate?
The canonical SMILES for ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate is CC.COC(=O)c1c(C)ccc(Br)c1F.
What is the InChIKey of ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate?
The InChIKey is MQTIWTRIIMVWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2.C2H6/c1-5-3-4-6(10)8(11)7(5)9(12)13-2;1-2/h3-4H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate?
ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate has a molecular weight of 277.13 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate is sourced from PubChem (CID 145446517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).