3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid

C12H15F3N2O2 — CID 112578615

IUPAC3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCCCN(CC(F)(F)F)c1c(N)cccc1C(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-2-6-17(7-12(13,14)15)10-8(11(18)19)4-3-5-9(10)16/h3-5H,2,6-7,16H2,1H3,(H,18,19)
InChIKeyBERBZOCMVSGSAC-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.75
Rot. Bonds5

About 3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid

3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid (PubChem CID 112578615) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid
PubChem CID112578615
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCCCN(CC(F)(F)F)c1c(N)cccc1C(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-2-6-17(7-12(13,14)15)10-8(11(18)19)4-3-5-9(10)16/h3-5H,2,6-7,16H2,1H3,(H,18,19)
InChIKeyBERBZOCMVSGSAC-UHFFFAOYSA-N
XLogP2.75
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-N-propyl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 55011400
3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
CID 112578598
3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102995981
3-amino-2-[cyclopropyl(propyl)amino]benzoic acid
CID 112578032
ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate
CID 115545578
3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115934745
2-N-ethyl-3-methyl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 115550334
3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid
CID 115934782
3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid
CID 112578001
[3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]methanol
CID 114067470
3-fluoro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde
CID 114067083

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid?
The IUPAC name of 3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid (CID 112578615) is 3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid?
The canonical SMILES for 3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid is CCCN(CC(F)(F)F)c1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid?
The InChIKey is BERBZOCMVSGSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-2-6-17(7-12(13,14)15)10-8(11(18)19)4-3-5-9(10)16/h3-5H,2,6-7,16H2,1H3,(H,18,19).
What are the key properties of 3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid?
3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid has a molecular weight of 276.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid is sourced from PubChem (CID 112578615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).