4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid

C18H18Br2F2N2O3 — CID 68845235

IUPAC4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid
SMILESCN(C)CCNC(=O)c1ccc(Br)cc1F.O=C(O)c1ccc(Br)cc1F
InChIInChI=1S/C11H14BrFN2O.C7H4BrFO2/c1-15(2)6-5-14-11(16)9-4-3-8(12)7-10(9)13;8-4-1-2-5(7(10)11)6(9)3-4/h3-4,7H,5-6H2,1-2H3,(H,14,16);1-3H,(H,10,11)
InChIKeyDIEQGXJBTYYTHE-UHFFFAOYSA-N
MW508.16 g/mol
LogP4.17
Rot. Bonds5

About 4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid

4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid (PubChem CID 68845235) has the molecular formula C18H18Br2F2N2O3 and a molecular weight of 508.16 g/mol. Its IUPAC name is 4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid
PubChem CID68845235
Molecular FormulaC18H18Br2F2N2O3
Molecular Weight508.16 g/mol
Exact Mass505.97
IUPAC Name4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid
SMILESCN(C)CCNC(=O)c1ccc(Br)cc1F.O=C(O)c1ccc(Br)cc1F
InChIInChI=1S/C11H14BrFN2O.C7H4BrFO2/c1-15(2)6-5-14-11(16)9-4-3-8(12)7-10(9)13;8-4-1-2-5(7(10)11)6(9)3-4/h3-4,7H,5-6H2,1-2H3,(H,14,16);1-3H,(H,10,11)
InChIKeyDIEQGXJBTYYTHE-UHFFFAOYSA-N
XLogP4.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.16
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 123952804

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid?
The IUPAC name of 4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid (CID 68845235) is 4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid.
What is the SMILES notation for 4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid?
The canonical SMILES for 4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid is CN(C)CCNC(=O)c1ccc(Br)cc1F.O=C(O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid?
The InChIKey is DIEQGXJBTYYTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O.C7H4BrFO2/c1-15(2)6-5-14-11(16)9-4-3-8(12)7-10(9)13;8-4-1-2-5(7(10)11)6(9)3-4/h3-4,7H,5-6H2,1-2H3,(H,14,16);1-3H,(H,10,11).
What are the key properties of 4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid?
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid has a molecular weight of 508.16 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide;4-bromo-2-fluorobenzoic acid is sourced from PubChem (CID 68845235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).