5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid

C12H14FNO2 — CID 106197911

IUPAC5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid
SMILESCC(C)=CCNc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H14FNO2/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12(15)16/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyICQLVLHOESEZSP-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.90
Rot. Bonds4

About 5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid

5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid (PubChem CID 106197911) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid
PubChem CID106197911
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid
SMILESCC(C)=CCNc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H14FNO2/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12(15)16/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyICQLVLHOESEZSP-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.90
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-fluoro-2-(prop-2-enylamino)benzoic acid
CID 63674508
4-fluoro-2-methyl-N-(3-methylbut-2-enyl)aniline
CID 103604424
2-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024
4-fluoro-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182061
5-fluoro-2-(prop-2-ynylamino)benzoic acid
CID 63674509
2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197924
5-fluoro-2-[(4-methylphenyl)methylamino]benzoic acid
CID 63673662
5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
5-fluoro-2-(4-methylpentylamino)benzoic acid
CID 63672827
1-[5-fluoro-2-(2-hydroxyethylamino)phenyl]ethanone
CID 130609429
5-fluoro-2-(4-hydroxypentylamino)benzoic acid
CID 106137596
2-acetyl-5-fluorobenzoic acid
CID 117279010

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid (CID 106197911) is 5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid is CC(C)=CCNc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid?
The InChIKey is ICQLVLHOESEZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12(15)16/h3-5,7,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid?
5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid has a molecular weight of 223.25 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid is sourced from PubChem (CID 106197911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).