2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C12H11BrF3NO4 — CID 115368686

IUPAC2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCOc1cc(Br)ccc1C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H11BrF3NO4/c1-21-9-4-7(13)2-3-8(9)11(20)17(5-10(18)19)6-12(14,15)16/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyXJADZJBXTMBXFQ-UHFFFAOYSA-N
MW370.12 g/mol
LogP2.55
Rot. Bonds5

About 2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 115368686) has the molecular formula C12H11BrF3NO4 and a molecular weight of 370.12 g/mol. Its IUPAC name is 2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID115368686
Molecular FormulaC12H11BrF3NO4
Molecular Weight370.12 g/mol
Exact Mass368.98
IUPAC Name2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCOc1cc(Br)ccc1C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H11BrF3NO4/c1-21-9-4-7(13)2-3-8(9)11(20)17(5-10(18)19)6-12(14,15)16/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyXJADZJBXTMBXFQ-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.12
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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Related Compounds

4-bromo-2-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)benzamide
CID 78987855
4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzamide
CID 113296051
4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide
CID 81339730
4-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methoxy-N-methylbenzamide
CID 78988590
4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 81360925
ethyl 2-[(4-bromo-2-methoxybenzoyl)-propylamino]acetate
CID 78987800
2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990159
2-[(2,5-dichlorobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990430
2-[(2-fluoro-3-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81481850
2-[(2-fluorobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990578
2-[(2-chloro-5-hydroxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106500354
4-bromo-2-methoxy-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 78987573

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 115368686) is 2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid is COc1cc(Br)ccc1C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is XJADZJBXTMBXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO4/c1-21-9-4-7(13)2-3-8(9)11(20)17(5-10(18)19)6-12(14,15)16/h2-4H,5-6H2,1H3,(H,18,19).
What are the key properties of 2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 370.12 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methoxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 115368686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).