3,5-diamino-2-(1-fluoropropyl)benzoic acid

C10H13FN2O2 — CID 141438136

IUPAC3,5-diamino-2-(1-fluoropropyl)benzoic acid
SMILESCCC(F)c1c(N)cc(N)cc1C(=O)O
InChIInChI=1S/C10H13FN2O2/c1-2-7(11)9-6(10(14)15)3-5(12)4-8(9)13/h3-4,7H,2,12-13H2,1H3,(H,14,15)
InChIKeyZFTBCXXNJTWUKU-UHFFFAOYSA-N
MW212.22 g/mol
LogP1.97
Rot. Bonds3

About 3,5-diamino-2-(1-fluoropropyl)benzoic acid

3,5-diamino-2-(1-fluoropropyl)benzoic acid (PubChem CID 141438136) has the molecular formula C10H13FN2O2 and a molecular weight of 212.22 g/mol. Its IUPAC name is 3,5-diamino-2-(1-fluoropropyl)benzoic acid.

Molecular Properties

Compound Name3,5-diamino-2-(1-fluoropropyl)benzoic acid
PubChem CID141438136
Molecular FormulaC10H13FN2O2
Molecular Weight212.22 g/mol
Exact Mass212.10
IUPAC Name3,5-diamino-2-(1-fluoropropyl)benzoic acid
SMILESCCC(F)c1c(N)cc(N)cc1C(=O)O
InChIInChI=1S/C10H13FN2O2/c1-2-7(11)9-6(10(14)15)3-5(12)4-8(9)13/h3-4,7H,2,12-13H2,1H3,(H,14,15)
InChIKeyZFTBCXXNJTWUKU-UHFFFAOYSA-N
XLogP1.97
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2-(1-fluoropropyl)benzoic acid?
The IUPAC name of 3,5-diamino-2-(1-fluoropropyl)benzoic acid (CID 141438136) is 3,5-diamino-2-(1-fluoropropyl)benzoic acid.
What is the SMILES notation for 3,5-diamino-2-(1-fluoropropyl)benzoic acid?
The canonical SMILES for 3,5-diamino-2-(1-fluoropropyl)benzoic acid is CCC(F)c1c(N)cc(N)cc1C(=O)O.
What is the InChIKey of 3,5-diamino-2-(1-fluoropropyl)benzoic acid?
The InChIKey is ZFTBCXXNJTWUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2/c1-2-7(11)9-6(10(14)15)3-5(12)4-8(9)13/h3-4,7H,2,12-13H2,1H3,(H,14,15).
What are the key properties of 3,5-diamino-2-(1-fluoropropyl)benzoic acid?
3,5-diamino-2-(1-fluoropropyl)benzoic acid has a molecular weight of 212.22 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2-(1-fluoropropyl)benzoic acid is sourced from PubChem (CID 141438136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).