methyl 4-bromo-2-ethyl-3-fluorobenzoate

C10H10BrFO2 — CID 130064469

IUPACmethyl 4-bromo-2-ethyl-3-fluorobenzoate
SMILESCCc1c(C(=O)OC)ccc(Br)c1F
InChIInChI=1S/C10H10BrFO2/c1-3-6-7(10(13)14-2)4-5-8(11)9(6)12/h4-5H,3H2,1-2H3
InChIKeyCHVZQSXLCPBZER-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.94
Rot. Bonds2

About methyl 4-bromo-2-ethyl-3-fluorobenzoate

methyl 4-bromo-2-ethyl-3-fluorobenzoate (PubChem CID 130064469) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is methyl 4-bromo-2-ethyl-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-ethyl-3-fluorobenzoate
PubChem CID130064469
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Namemethyl 4-bromo-2-ethyl-3-fluorobenzoate
SMILESCCc1c(C(=O)OC)ccc(Br)c1F
InChIInChI=1S/C10H10BrFO2/c1-3-6-7(10(13)14-2)4-5-8(11)9(6)12/h4-5H,3H2,1-2H3
InChIKeyCHVZQSXLCPBZER-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 4-bromobenzoate
CID 12081
Methyl 2-bromobenzoate
CID 11894
Methyl 3-bromobenzoate
CID 12070
Ethyl 3-bromobenzoate
CID 90488
4-Bromo-2-methylbenzoic acid
CID 99570
Methyl 3,5-Dibromobenzoate
CID 621923
Methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
5-Bromo-2-methylbenzoic acid
CID 346004
6-Bromo-1,3-dihydro-2-benzofuran-1-one
CID 262235
5-Bromophthalide
CID 603144
Benzyl 4-bromobenzoate
CID 603177
Ethyl 2-bromobenzoate
CID 80186

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-ethyl-3-fluorobenzoate?
The IUPAC name of methyl 4-bromo-2-ethyl-3-fluorobenzoate (CID 130064469) is methyl 4-bromo-2-ethyl-3-fluorobenzoate.
What is the SMILES notation for methyl 4-bromo-2-ethyl-3-fluorobenzoate?
The canonical SMILES for methyl 4-bromo-2-ethyl-3-fluorobenzoate is CCc1c(C(=O)OC)ccc(Br)c1F.
What is the InChIKey of methyl 4-bromo-2-ethyl-3-fluorobenzoate?
The InChIKey is CHVZQSXLCPBZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-3-6-7(10(13)14-2)4-5-8(11)9(6)12/h4-5H,3H2,1-2H3.
What are the key properties of methyl 4-bromo-2-ethyl-3-fluorobenzoate?
methyl 4-bromo-2-ethyl-3-fluorobenzoate has a molecular weight of 261.09 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-ethyl-3-fluorobenzoate is sourced from PubChem (CID 130064469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).