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

C11H11BrF3NO2 — CID 114907470

IUPAC4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NCCCC(F)(F)F
InChIInChI=1S/C11H11BrF3NO2/c12-7-2-3-8(10(17)18)9(6-7)16-5-1-4-11(13,14)15/h2-3,6,16H,1,4-5H2,(H,17,18)
InChIKeyRBCRUZGAWMWPKL-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.90
Rot. Bonds5

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

4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid (PubChem CID 114907470) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
PubChem CID114907470
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1NCCCC(F)(F)F
InChIInChI=1S/C11H11BrF3NO2/c12-7-2-3-8(10(17)18)9(6-7)16-5-1-4-11(13,14)15/h2-3,6,16H,1,4-5H2,(H,17,18)
InChIKeyRBCRUZGAWMWPKL-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid
CID 114907208
4-bromo-2-(3-methylsulfinylpropylamino)benzoic acid
CID 114907525
4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid
CID 114907526
4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515448
2,4-dibromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513613
4-bromo-2-(2-cyclopropylethylamino)benzoic acid
CID 114907421
4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202
5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 115520074
2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 107540282
2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 115521848
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid (CID 114907470) is 4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid is O=C(O)c1ccc(Br)cc1NCCCC(F)(F)F.
What is the InChIKey of 4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid?
The InChIKey is RBCRUZGAWMWPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c12-7-2-3-8(10(17)18)9(6-7)16-5-1-4-11(13,14)15/h2-3,6,16H,1,4-5H2,(H,17,18).
What are the key properties of 4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid?
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid has a molecular weight of 326.11 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid is sourced from PubChem (CID 114907470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).