3-(3-aminopropyl)-6-fluorobenzene-1,2-diol

C9H12FNO2 — CID 117280042

IUPAC3-(3-aminopropyl)-6-fluorobenzene-1,2-diol
SMILESNCCCc1ccc(F)c(O)c1O
InChIInChI=1S/C9H12FNO2/c10-7-4-3-6(2-1-5-11)8(12)9(7)13/h3-4,12-13H,1-2,5,11H2
InChIKeyKCIXUWHFUSVPKQ-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.13
Rot. Bonds3

About 3-(3-aminopropyl)-6-fluorobenzene-1,2-diol

3-(3-aminopropyl)-6-fluorobenzene-1,2-diol (PubChem CID 117280042) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 3-(3-aminopropyl)-6-fluorobenzene-1,2-diol.

Molecular Properties

Compound Name3-(3-aminopropyl)-6-fluorobenzene-1,2-diol
PubChem CID117280042
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name3-(3-aminopropyl)-6-fluorobenzene-1,2-diol
SMILESNCCCc1ccc(F)c(O)c1O
InChIInChI=1S/C9H12FNO2/c10-7-4-3-6(2-1-5-11)8(12)9(7)13/h3-4,12-13H,1-2,5,11H2
InChIKeyKCIXUWHFUSVPKQ-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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Related Compounds

4-(3-aminopropyl)-3-fluorobenzene-1,2-diol
CID 117280039
2-(4-aminobutyl)-6-fluorophenol
CID 117279586
2-(3-aminopropyl)-6-(fluoromethyl)phenol
CID 84659153
3-fluoro-6-(2-hydroxypropyl)benzene-1,2-diol
CID 117280370
2,3-difluoro-6-(3-hydroxypropyl)phenol
CID 117280989
2-(3-aminopropyl)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 117294086
4-(3-aminopropyl)-2-chloro-6-fluorobenzene-1,3-diol
CID 84787142
2-(3-aminopropyl)-6-bromo-3-fluorophenol
CID 83900259
2-(3-aminopropyl)-4-bromo-6-fluorophenol
CID 83900251
4-(3-aminopropyl)-2,3-difluoroaniline
CID 55254325
4-(3-aminopropyl)-6-bromo-2,3-difluorophenol
CID 117419034
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)propan-1-amine
CID 117301355

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-6-fluorobenzene-1,2-diol?
The IUPAC name of 3-(3-aminopropyl)-6-fluorobenzene-1,2-diol (CID 117280042) is 3-(3-aminopropyl)-6-fluorobenzene-1,2-diol.
What is the SMILES notation for 3-(3-aminopropyl)-6-fluorobenzene-1,2-diol?
The canonical SMILES for 3-(3-aminopropyl)-6-fluorobenzene-1,2-diol is NCCCc1ccc(F)c(O)c1O.
What is the InChIKey of 3-(3-aminopropyl)-6-fluorobenzene-1,2-diol?
The InChIKey is KCIXUWHFUSVPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c10-7-4-3-6(2-1-5-11)8(12)9(7)13/h3-4,12-13H,1-2,5,11H2.
What are the key properties of 3-(3-aminopropyl)-6-fluorobenzene-1,2-diol?
3-(3-aminopropyl)-6-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 3-(3-aminopropyl)-6-fluorobenzene-1,2-diol is sourced from PubChem (CID 117280042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).