2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid

C11H10BrF3N2O3 — CID 82797977

IUPAC2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid
SMILESNC(=O)c1ccc(N(CC(=O)O)CC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H10BrF3N2O3/c12-7-3-6(10(16)20)1-2-8(7)17(4-9(18)19)5-11(13,14)15/h1-3H,4-5H2,(H2,16,20)(H,18,19)
InChIKeyFALQYNYIVKJQQN-UHFFFAOYSA-N
MW355.11 g/mol
LogP2.00
Rot. Bonds5

About 2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid

2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid (PubChem CID 82797977) has the molecular formula C11H10BrF3N2O3 and a molecular weight of 355.11 g/mol. Its IUPAC name is 2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid
PubChem CID82797977
Molecular FormulaC11H10BrF3N2O3
Molecular Weight355.11 g/mol
Exact Mass353.98
IUPAC Name2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid
SMILESNC(=O)c1ccc(N(CC(=O)O)CC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H10BrF3N2O3/c12-7-3-6(10(16)20)1-2-8(7)17(4-9(18)19)5-11(13,14)15/h1-3H,4-5H2,(H2,16,20)(H,18,19)
InChIKeyFALQYNYIVKJQQN-UHFFFAOYSA-N
XLogP2.00
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-carbamoyl-N-ethylanilino)acetic acid
CID 82798099
2-[2-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid
CID 107425014
2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
CID 82797152
2-[(4-carbamoyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258075
2-[4-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 55244982
3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
CID 82798469
2-[(4-amino-3-bromobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258006
2-[5-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 58135370
2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 79258655
4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide
CID 106511828
4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide
CID 82810214
2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 79261997

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
The IUPAC name of 2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid (CID 82797977) is 2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
The canonical SMILES for 2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid is NC(=O)c1ccc(N(CC(=O)O)CC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
The InChIKey is FALQYNYIVKJQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O3/c12-7-3-6(10(16)20)1-2-8(7)17(4-9(18)19)5-11(13,14)15/h1-3H,4-5H2,(H2,16,20)(H,18,19).
What are the key properties of 2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid has a molecular weight of 355.11 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid is sourced from PubChem (CID 82797977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).