4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid

C14H12F3NO3 — CID 62709632

IUPAC4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCCc2ccco2)cc1C(F)(F)F
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)12-8-9(3-4-11(12)13(19)20)18-6-5-10-2-1-7-21-10/h1-4,7-8,18H,5-6H2,(H,19,20)
InChIKeyIEIGALDWESAIAY-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.65
Rot. Bonds5

About 4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid

4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid (PubChem CID 62709632) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid
PubChem CID62709632
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(NCCc2ccco2)cc1C(F)(F)F
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)12-8-9(3-4-11(12)13(19)20)18-6-5-10-2-1-7-21-10/h1-4,7-8,18H,5-6H2,(H,19,20)
InChIKeyIEIGALDWESAIAY-UHFFFAOYSA-N
XLogP3.65
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
5-[2-(furan-2-yl)ethylamino]pyridine-2-carboxylic acid
CID 115490683
4-(2-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711532
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
4-(2-sulfamoylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711833
2-[2-(furan-2-yl)ethylamino]-4-methoxybenzoic acid
CID 81305282
2-bromo-4-(furan-2-ylmethylamino)benzoic acid
CID 107281668
4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 113465202
4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709977
4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711712
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
CID 62711723
4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62710278

Frequently Asked Questions

What is the IUPAC name of 4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid (CID 62709632) is 4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(NCCc2ccco2)cc1C(F)(F)F.
What is the InChIKey of 4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is IEIGALDWESAIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c15-14(16,17)12-8-9(3-4-11(12)13(19)20)18-6-5-10-2-1-7-21-10/h1-4,7-8,18H,5-6H2,(H,19,20).
What are the key properties of 4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid?
4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 299.25 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62709632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).