2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid

C11H12FNO2 — CID 114619128

IUPAC2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid
SMILESC=C(C)CNc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H12FNO2/c1-7(2)6-13-8-3-4-9(11(14)15)10(12)5-8/h3-5,13H,1,6H2,2H3,(H,14,15)
InChIKeyQNMSEXGJPHXZPG-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.51
Rot. Bonds4

About 2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid

2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid (PubChem CID 114619128) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid
PubChem CID114619128
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid
SMILESC=C(C)CNc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H12FNO2/c1-7(2)6-13-8-3-4-9(11(14)15)10(12)5-8/h3-5,13H,1,6H2,2H3,(H,14,15)
InChIKeyQNMSEXGJPHXZPG-UHFFFAOYSA-N
XLogP2.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.51
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

5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 114619119
2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197924
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 115485540
2-fluoro-4-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 107796472
2-fluoro-4-(3-hydroxybutylamino)benzoic acid
CID 115485505
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid
CID 115485507
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242
2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid
CID 114150322
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid (CID 114619128) is 2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid is C=C(C)CNc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid?
The InChIKey is QNMSEXGJPHXZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-7(2)6-13-8-3-4-9(11(14)15)10(12)5-8/h3-5,13H,1,6H2,2H3,(H,14,15).
What are the key properties of 2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid?
2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid has a molecular weight of 209.22 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid is sourced from PubChem (CID 114619128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).