2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid

C11H12F4N2O2 — CID 83207181

IUPAC2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid
SMILESCCN(CC(F)(F)F)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C11H12F4N2O2/c1-2-17(5-11(13,14)15)7-4-3-6(12)9(16)8(7)10(18)19/h3-4H,2,5,16H2,1H3,(H,18,19)
InChIKeyJKRLLICVTNMPGO-UHFFFAOYSA-N
MW280.22 g/mol
LogP2.49
Rot. Bonds4

About 2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid

2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid (PubChem CID 83207181) has the molecular formula C11H12F4N2O2 and a molecular weight of 280.22 g/mol. Its IUPAC name is 2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid
PubChem CID83207181
Molecular FormulaC11H12F4N2O2
Molecular Weight280.22 g/mol
Exact Mass280.08
IUPAC Name2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid
SMILESCCN(CC(F)(F)F)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C11H12F4N2O2/c1-2-17(5-11(13,14)15)7-4-3-6(12)9(16)8(7)10(18)19/h3-4H,2,5,16H2,1H3,(H,18,19)
InChIKeyJKRLLICVTNMPGO-UHFFFAOYSA-N
XLogP2.49
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 52.49
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

2-amino-6-(diethylamino)-3-fluorobenzoic acid
CID 83215090
2-amino-6-[ethyl(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 83215018
2-[ethyl(2,2,2-trifluoroethyl)amino]-6-fluorobenzoic acid
CID 79522128
2-amino-6-[bis(2-hydroxyethyl)amino]-3-fluorobenzoic acid
CID 83215981
2-amino-6-[butan-2-yl(ethyl)amino]-3-fluorobenzoic acid
CID 83215101
2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid
CID 83215726
4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzoic acid
CID 107935629
4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 82785995
2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid
CID 83207079
2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid
CID 83207069
2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid
CID 103339090
2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid
CID 83206205

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid (CID 83207181) is 2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid is CCN(CC(F)(F)F)c1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid?
The InChIKey is JKRLLICVTNMPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O2/c1-2-17(5-11(13,14)15)7-4-3-6(12)9(16)8(7)10(18)19/h3-4H,2,5,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid?
2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid has a molecular weight of 280.22 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 83207181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).