4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid

C9H7BrF3NO2 — CID 114907208

IUPAC4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NCC(F)(F)F
InChIInChI=1S/C9H7BrF3NO2/c10-5-1-2-6(8(15)16)7(3-5)14-4-9(11,12)13/h1-3,14H,4H2,(H,15,16)
InChIKeyMGEYOZVBTNGEJK-UHFFFAOYSA-N
MW298.06 g/mol
LogP3.12
Rot. Bonds3

About 4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid

4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid (PubChem CID 114907208) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is 4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid
PubChem CID114907208
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC Name4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NCC(F)(F)F
InChIInChI=1S/C9H7BrF3NO2/c10-5-1-2-6(8(15)16)7(3-5)14-4-9(11,12)13/h1-3,14H,4H2,(H,15,16)
InChIKeyMGEYOZVBTNGEJK-UHFFFAOYSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
CID 79261272
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
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4-bromo-2-(2-cyclopropylethylamino)benzoic acid
CID 114907421
4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 61207874
4-bromo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103205874
4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
CID 114009475
4-bromo-2-(methylamino)benzoic acid
CID 13384102
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 114907469
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid (CID 114907208) is 4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid is O=C(O)c1ccc(Br)cc1NCC(F)(F)F.
What is the InChIKey of 4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid?
The InChIKey is MGEYOZVBTNGEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2/c10-5-1-2-6(8(15)16)7(3-5)14-4-9(11,12)13/h1-3,14H,4H2,(H,15,16).
What are the key properties of 4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid?
4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid has a molecular weight of 298.06 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid is sourced from PubChem (CID 114907208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).