4-(3-aminopropyl)-3-fluorobenzene-1,2-diol

C9H12FNO2 — CID 117280039

IUPAC4-(3-aminopropyl)-3-fluorobenzene-1,2-diol
SMILESNCCCc1ccc(O)c(O)c1F
InChIInChI=1S/C9H12FNO2/c10-8-6(2-1-5-11)3-4-7(12)9(8)13/h3-4,12-13H,1-2,5,11H2
InChIKeyAUFCWGUQHRSTRN-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.13
Rot. Bonds3

About 4-(3-aminopropyl)-3-fluorobenzene-1,2-diol

4-(3-aminopropyl)-3-fluorobenzene-1,2-diol (PubChem CID 117280039) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 4-(3-aminopropyl)-3-fluorobenzene-1,2-diol.

Molecular Properties

Compound Name4-(3-aminopropyl)-3-fluorobenzene-1,2-diol
PubChem CID117280039
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name4-(3-aminopropyl)-3-fluorobenzene-1,2-diol
SMILESNCCCc1ccc(O)c(O)c1F
InChIInChI=1S/C9H12FNO2/c10-8-6(2-1-5-11)3-4-7(12)9(8)13/h3-4,12-13H,1-2,5,11H2
InChIKeyAUFCWGUQHRSTRN-UHFFFAOYSA-N
XLogP1.13
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-3-fluorobenzene-1,2-diol?
The IUPAC name of 4-(3-aminopropyl)-3-fluorobenzene-1,2-diol (CID 117280039) is 4-(3-aminopropyl)-3-fluorobenzene-1,2-diol.
What is the SMILES notation for 4-(3-aminopropyl)-3-fluorobenzene-1,2-diol?
The canonical SMILES for 4-(3-aminopropyl)-3-fluorobenzene-1,2-diol is NCCCc1ccc(O)c(O)c1F.
What is the InChIKey of 4-(3-aminopropyl)-3-fluorobenzene-1,2-diol?
The InChIKey is AUFCWGUQHRSTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c10-8-6(2-1-5-11)3-4-7(12)9(8)13/h3-4,12-13H,1-2,5,11H2.
What are the key properties of 4-(3-aminopropyl)-3-fluorobenzene-1,2-diol?
4-(3-aminopropyl)-3-fluorobenzene-1,2-diol has a molecular weight of 185.20 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-3-fluorobenzene-1,2-diol is sourced from PubChem (CID 117280039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).