2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid

C13H15FN2O2 — CID 83215726

IUPAC2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid
SMILESC=CCN(CC=C)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H15FN2O2/c1-3-7-16(8-4-2)10-6-5-9(14)12(15)11(10)13(17)18/h3-6H,1-2,7-8,15H2,(H,17,18)
InChIKeyUFGNNMGWJIRPDZ-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.28
Rot. Bonds6

About 2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid

2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid (PubChem CID 83215726) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid
PubChem CID83215726
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid
SMILESC=CCN(CC=C)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H15FN2O2/c1-3-7-16(8-4-2)10-6-5-9(14)12(15)11(10)13(17)18/h3-6H,1-2,7-8,15H2,(H,17,18)
InChIKeyUFGNNMGWJIRPDZ-UHFFFAOYSA-N
XLogP2.28
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid (CID 83215726) is 2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid is C=CCN(CC=C)c1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid?
The InChIKey is UFGNNMGWJIRPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-3-7-16(8-4-2)10-6-5-9(14)12(15)11(10)13(17)18/h3-6H,1-2,7-8,15H2,(H,17,18).
What are the key properties of 2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid?
2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid has a molecular weight of 250.27 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 83215726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).