2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid

C14H21FN2O2 — CID 83207309

IUPAC2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid
SMILESCCC(CC)(CC)Nc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C14H21FN2O2/c1-4-14(5-2,6-3)17-10-8-7-9(15)12(16)11(10)13(18)19/h7-8,17H,4-6,16H2,1-3H3,(H,18,19)
InChIKeyIBJRCKMSNCFLRY-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.49
Rot. Bonds6

About 2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid

2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid (PubChem CID 83207309) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid
PubChem CID83207309
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid
SMILESCCC(CC)(CC)Nc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C14H21FN2O2/c1-4-14(5-2,6-3)17-10-8-7-9(15)12(16)11(10)13(18)19/h7-8,17H,4-6,16H2,1-3H3,(H,18,19)
InChIKeyIBJRCKMSNCFLRY-UHFFFAOYSA-N
XLogP3.49
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-fluorobenzoic acid
CID 106257040
2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid
CID 83215482
2-amino-3-fluoro-6-(hexylamino)benzoic acid
CID 83207621
2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid
CID 83207097
2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 83215667
2-amino-3-fluoro-6-[[3-oxo-3-(propylamino)propyl]amino]benzoic acid
CID 83207393
2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
CID 106148810
2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid
CID 106003908
2-amino-3-fluoro-6-(4-methoxyanilino)benzoic acid
CID 83215965
5-chloro-2-(3-ethylpentan-3-ylamino)benzoic acid
CID 65041198
2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
CID 106019666
2-amino-6-(diethylamino)-3-fluorobenzoic acid
CID 83215090

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid (CID 83207309) is 2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid is CCC(CC)(CC)Nc1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid?
The InChIKey is IBJRCKMSNCFLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-4-14(5-2,6-3)17-10-8-7-9(15)12(16)11(10)13(18)19/h7-8,17H,4-6,16H2,1-3H3,(H,18,19).
What are the key properties of 2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid?
2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid has a molecular weight of 268.33 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid is sourced from PubChem (CID 83207309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).