[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate

C17H15BrFNO3 — CID 9387809

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C17H15BrFNO3/c1-10-5-11(2)7-13(6-10)20-16(21)9-23-17(22)14-4-3-12(18)8-15(14)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyODXMQHQVGWJURY-UHFFFAOYSA-N
MW380.21 g/mol
LogP4.00
Rot. Bonds4

About [2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate

[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (PubChem CID 9387809) has the molecular formula C17H15BrFNO3 and a molecular weight of 380.21 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
PubChem CID9387809
Molecular FormulaC17H15BrFNO3
Molecular Weight380.21 g/mol
Exact Mass379.02
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C17H15BrFNO3/c1-10-5-11(2)7-13(6-10)20-16(21)9-23-17(22)14-4-3-12(18)8-15(14)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyODXMQHQVGWJURY-UHFFFAOYSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387784
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149328
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388125
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387935
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 27981788
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387880
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2382796
[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387832
[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387877
2-O-[2-(3,5-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505497

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (CID 9387809) is [2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is Cc1cc(C)cc(NC(=O)COC(=O)c2ccc(Br)cc2F)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is ODXMQHQVGWJURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO3/c1-10-5-11(2)7-13(6-10)20-16(21)9-23-17(22)14-4-3-12(18)8-15(14)19/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate has a molecular weight of 380.21 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 9387809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).