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

C9H12FNO2 — CID 130062351

IUPAC4-(1-aminopropyl)-2-fluorobenzene-1,3-diol
SMILESCCC(N)c1ccc(O)c(F)c1O
InChIInChI=1S/C9H12FNO2/c1-2-6(11)5-3-4-7(12)8(10)9(5)13/h3-4,6,12-13H,2,11H2,1H3
InChIKeyWILCGBSOCKGZJN-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.65
Rot. Bonds2

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

4-(1-aminopropyl)-2-fluorobenzene-1,3-diol (PubChem CID 130062351) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 4-(1-aminopropyl)-2-fluorobenzene-1,3-diol.

Molecular Properties

Compound Name4-(1-aminopropyl)-2-fluorobenzene-1,3-diol
PubChem CID130062351
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name4-(1-aminopropyl)-2-fluorobenzene-1,3-diol
SMILESCCC(N)c1ccc(O)c(F)c1O
InChIInChI=1S/C9H12FNO2/c1-2-6(11)5-3-4-7(12)8(10)9(5)13/h3-4,6,12-13H,2,11H2,1H3
InChIKeyWILCGBSOCKGZJN-UHFFFAOYSA-N
XLogP1.65
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-aminopropyl]-2-methylbenzene-1,3-diol
CID 131118575
4-(2-amino-1-hydroxypropyl)-2-fluorobenzene-1,3-diol
CID 84776108
3-[(1R)-1-aminopropyl]-6-fluoro-2-hydroxybenzonitrile
CID 55275570
2-fluoro-4-(1-hydroxyethyl)benzene-1,3-diol
CID 117276916
4-(1-aminopropyl)naphthalen-1-ol
CID 82263143
4-[(1S)-1-aminopropyl]benzene-1,3-diol
CID 55255477
2-[(1S)-1-aminopropyl]-3,6-difluorophenol
CID 131195771
5-amino-2-[(1R)-1-aminopropyl]phenol
CID 130738459
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
4-[(1R)-1-aminopropyl]-2,5-difluorophenol
CID 55274209
6-[(1R)-1-aminopropyl]-3-methyl-2-nitrophenol
CID 131506151
4-[(1R)-1-amino-2-methylpropyl]-2,3-difluorophenol
CID 130690034

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminopropyl)-2-fluorobenzene-1,3-diol?
The IUPAC name of 4-(1-aminopropyl)-2-fluorobenzene-1,3-diol (CID 130062351) is 4-(1-aminopropyl)-2-fluorobenzene-1,3-diol.
What is the SMILES notation for 4-(1-aminopropyl)-2-fluorobenzene-1,3-diol?
The canonical SMILES for 4-(1-aminopropyl)-2-fluorobenzene-1,3-diol is CCC(N)c1ccc(O)c(F)c1O.
What is the InChIKey of 4-(1-aminopropyl)-2-fluorobenzene-1,3-diol?
The InChIKey is WILCGBSOCKGZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-2-6(11)5-3-4-7(12)8(10)9(5)13/h3-4,6,12-13H,2,11H2,1H3.
What are the key properties of 4-(1-aminopropyl)-2-fluorobenzene-1,3-diol?
4-(1-aminopropyl)-2-fluorobenzene-1,3-diol has a molecular weight of 185.20 g/mol, XLogP of 1.65, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminopropyl)-2-fluorobenzene-1,3-diol is sourced from PubChem (CID 130062351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).