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

C11H13F3N2O2 — CID 82785995

IUPAC4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCCN(CC(F)(F)F)c1cc(C(=O)O)ccc1N
InChIInChI=1S/C11H13F3N2O2/c1-2-16(6-11(12,13)14)9-5-7(10(17)18)3-4-8(9)15/h3-5H,2,6,15H2,1H3,(H,17,18)
InChIKeyCOEFFVKOFKLKOK-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.36
Rot. Bonds4

About 4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid

4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid (PubChem CID 82785995) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid
PubChem CID82785995
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCCN(CC(F)(F)F)c1cc(C(=O)O)ccc1N
InChIInChI=1S/C11H13F3N2O2/c1-2-16(6-11(12,13)14)9-5-7(10(17)18)3-4-8(9)15/h3-5H,2,6,15H2,1H3,(H,17,18)
InChIKeyCOEFFVKOFKLKOK-UHFFFAOYSA-N
XLogP2.36
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.36
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

4-amino-3-(dipropylamino)benzoic acid
CID 82791278
4-amino-3-(dimethylamino)benzoic acid
CID 82785522
4-amino-3-[bis(3-methylbutyl)amino]benzoic acid
CID 107870735
4-amino-3-[bis(2-methoxyethyl)amino]benzoic acid
CID 82785312
4-amino-3-[butan-2-yl(ethyl)amino]benzoic acid
CID 82785049
2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid
CID 83207181
4-amino-N,N-dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]benzamide
CID 63361146
4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzoic acid
CID 107935629
3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
CID 81105948
2-[ethyl(2,2,2-trifluoroethyl)amino]-6-fluorobenzoic acid
CID 79522128
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
CID 63119018

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid?
The IUPAC name of 4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid (CID 82785995) is 4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid.
What is the SMILES notation for 4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid?
The canonical SMILES for 4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid is CCN(CC(F)(F)F)c1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid?
The InChIKey is COEFFVKOFKLKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-2-16(6-11(12,13)14)9-5-7(10(17)18)3-4-8(9)15/h3-5H,2,6,15H2,1H3,(H,17,18).
What are the key properties of 4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid?
4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid has a molecular weight of 262.23 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid is sourced from PubChem (CID 82785995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).