5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid

C12H15F3N2O2 — CID 115521856

IUPAC5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid
SMILESNc1ccc(NCCCCC(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)5-1-2-6-17-10-4-3-8(16)7-9(10)11(18)19/h3-4,7,17H,1-2,5-6,16H2,(H,18,19)
InChIKeyGELAYBHCVNXSQK-UHFFFAOYSA-N
MW276.26 g/mol
LogP3.11
Rot. Bonds6

About 5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid

5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid (PubChem CID 115521856) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid
PubChem CID115521856
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid
SMILESNc1ccc(NCCCCC(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)5-1-2-6-17-10-4-3-8(16)7-9(10)11(18)19/h3-4,7,17H,1-2,5-6,16H2,(H,18,19)
InChIKeyGELAYBHCVNXSQK-UHFFFAOYSA-N
XLogP3.11
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 115520074
2-amino-5-(5,5,5-trifluoropentylamino)benzoic acid
CID 115521860
5-amino-2-(7-methyloctylamino)benzoic acid
CID 107817773
2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine
CID 115515595
2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 115521848
5-amino-2-(2-methylsulfanylethylamino)benzoic acid
CID 63961847
5-amino-2-(2-carbamoyloxyethylamino)benzoic acid
CID 83203951
5-amino-2-(2-methoxyethylamino)benzoic acid
CID 60988686
5-amino-2-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 115514902
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470
5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid
CID 54887767
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid?
The IUPAC name of 5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid (CID 115521856) is 5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid?
The canonical SMILES for 5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid is Nc1ccc(NCCCCC(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid?
The InChIKey is GELAYBHCVNXSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)5-1-2-6-17-10-4-3-8(16)7-9(10)11(18)19/h3-4,7,17H,1-2,5-6,16H2,(H,18,19).
What are the key properties of 5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid?
5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid has a molecular weight of 276.26 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid is sourced from PubChem (CID 115521856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).