5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid

C12H12F3NO2 — CID 114619119

IUPAC5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
SMILESC=C(C)CNc1ccc(C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C12H12F3NO2/c1-7(2)6-16-8-3-4-10(12(13,14)15)9(5-8)11(17)18/h3-5,16H,1,6H2,2H3,(H,17,18)
InChIKeyZWJVARIJINSEDU-UHFFFAOYSA-N
MW259.23 g/mol
LogP3.39
Rot. Bonds4

About 5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid

5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 114619119) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID114619119
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
SMILESC=C(C)CNc1ccc(C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C12H12F3NO2/c1-7(2)6-16-8-3-4-10(12(13,14)15)9(5-8)11(17)18/h3-5,16H,1,6H2,2H3,(H,17,18)
InChIKeyZWJVARIJINSEDU-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 113465202
2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid
CID 114619128
5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid
CID 115522252
5-[1-(dimethylamino)propan-2-ylamino]-2-(trifluoromethyl)benzoic acid
CID 82950080
5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid
CID 106178585
5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 106897808
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
CID 62711723
5-(hydroxymethyl)-2-(trifluoromethyl)benzoic acid
CID 10867785
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709477
4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
CID 63963605

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid (CID 114619119) is 5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid is C=C(C)CNc1ccc(C(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is ZWJVARIJINSEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-7(2)6-16-8-3-4-10(12(13,14)15)9(5-8)11(17)18/h3-5,16H,1,6H2,2H3,(H,17,18).
What are the key properties of 5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid?
5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 259.23 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 114619119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).