2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid

C12H14FNO2 — CID 106197924

IUPAC2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
SMILESCC(C)=CCNc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H14FNO2/c1-8(2)5-6-14-9-3-4-10(12(15)16)11(13)7-9/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyARXZYCKZWWANEL-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.90
Rot. Bonds4

About 2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid

2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid (PubChem CID 106197924) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
PubChem CID106197924
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
SMILESCC(C)=CCNc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H14FNO2/c1-8(2)5-6-14-9-3-4-10(12(15)16)11(13)7-9/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyARXZYCKZWWANEL-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

2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid
CID 114619128
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
1-[2-amino-4-(3-methylbut-2-enylamino)phenyl]ethanone
CID 106182629
3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline
CID 107900308
2-fluoro-4-(3-hydroxybutylamino)benzoic acid
CID 115485505
2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188986
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid
CID 106197911
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
3-(3-methylbut-2-enylamino)benzoic acid
CID 25107134
2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid
CID 115485507
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid (CID 106197924) is 2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid is CC(C)=CCNc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid?
The InChIKey is ARXZYCKZWWANEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-8(2)5-6-14-9-3-4-10(12(15)16)11(13)7-9/h3-5,7,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid?
2-fluoro-4-(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 2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid is sourced from PubChem (CID 106197924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).