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

C13H15FN2O2 — CID 83205812

IUPAC2-amino-6-[cyclopropyl(prop-2-enyl)amino]-3-fluorobenzoic acid
SMILESC=CCN(c1ccc(F)c(N)c1C(=O)O)C1CC1
InChIInChI=1S/C13H15FN2O2/c1-2-7-16(8-3-4-8)10-6-5-9(14)12(15)11(10)13(17)18/h2,5-6,8H,1,3-4,7,15H2,(H,17,18)
InChIKeyFYBBRCCOXMJMHR-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.26
Rot. Bonds5

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

2-amino-6-[cyclopropyl(prop-2-enyl)amino]-3-fluorobenzoic acid (PubChem CID 83205812) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-amino-6-[cyclopropyl(prop-2-enyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-[cyclopropyl(prop-2-enyl)amino]-3-fluorobenzoic acid
PubChem CID83205812
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name2-amino-6-[cyclopropyl(prop-2-enyl)amino]-3-fluorobenzoic acid
SMILESC=CCN(c1ccc(F)c(N)c1C(=O)O)C1CC1
InChIInChI=1S/C13H15FN2O2/c1-2-7-16(8-3-4-8)10-6-5-9(14)12(15)11(10)13(17)18/h2,5-6,8H,1,3-4,7,15H2,(H,17,18)
InChIKeyFYBBRCCOXMJMHR-UHFFFAOYSA-N
XLogP2.26
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.26
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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Related Compounds

2-amino-6-[cyclopropyl(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 83207501
2-amino-6-[bis(prop-2-enyl)amino]-3-fluorobenzoic acid
CID 83215726
2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid
CID 103339090
2-amino-6-[bis(2-hydroxyethyl)amino]-3-fluorobenzoic acid
CID 83215981
5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104700098
2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid
CID 83215739
2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid
CID 83207079
2-amino-6-[butan-2-yl(ethyl)amino]-3-fluorobenzoic acid
CID 83215101
2-amino-6-[ethyl(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 83215018
2-amino-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzoic acid
CID 83207181
2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid
CID 107112344
2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid
CID 83206205

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[cyclopropyl(prop-2-enyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-[cyclopropyl(prop-2-enyl)amino]-3-fluorobenzoic acid (CID 83205812) is 2-amino-6-[cyclopropyl(prop-2-enyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-[cyclopropyl(prop-2-enyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-[cyclopropyl(prop-2-enyl)amino]-3-fluorobenzoic acid is C=CCN(c1ccc(F)c(N)c1C(=O)O)C1CC1.
What is the InChIKey of 2-amino-6-[cyclopropyl(prop-2-enyl)amino]-3-fluorobenzoic acid?
The InChIKey is FYBBRCCOXMJMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-2-7-16(8-3-4-8)10-6-5-9(14)12(15)11(10)13(17)18/h2,5-6,8H,1,3-4,7,15H2,(H,17,18).
What are the key properties of 2-amino-6-[cyclopropyl(prop-2-enyl)amino]-3-fluorobenzoic acid?
2-amino-6-[cyclopropyl(prop-2-enyl)amino]-3-fluorobenzoic acid has a molecular weight of 250.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[cyclopropyl(prop-2-enyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 83205812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).