7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol

C12H14FNO3 — CID 117350341

IUPAC7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESNC1(c2cc3c(c(F)c2O)OCCO3)CCC1
InChIInChI=1S/C12H14FNO3/c13-9-10(15)7(12(14)2-1-3-12)6-8-11(9)17-5-4-16-8/h6,15H,1-5,14H2
InChIKeyGJKFTTAAMYNFSR-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.64
Rot. Bonds1

About 7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol

7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 117350341) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID117350341
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESNC1(c2cc3c(c(F)c2O)OCCO3)CCC1
InChIInChI=1S/C12H14FNO3/c13-9-10(15)7(12(14)2-1-3-12)6-8-11(9)17-5-4-16-8/h6,15H,1-5,14H2
InChIKeyGJKFTTAAMYNFSR-UHFFFAOYSA-N
XLogP1.64
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117447554
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclohexan-1-amine
CID 117482710
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine
CID 117381878
1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117422901
1-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopentan-1-amine
CID 117426242
2-(1-aminocyclobutyl)-6-fluoro-4-methylphenol
CID 117285395
2-(1-aminocyclobutyl)-4-bromo-6-fluorophenol
CID 117403842
6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol
CID 117421572
1-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclobutan-1-amine
CID 117417412
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117479966
5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-ol
CID 135381377
6-(1-aminocyclopropyl)-2,3,4-trifluorophenol
CID 84777063

Frequently Asked Questions

What is the IUPAC name of 7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol (CID 117350341) is 7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol is NC1(c2cc3c(c(F)c2O)OCCO3)CCC1.
What is the InChIKey of 7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is GJKFTTAAMYNFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-9-10(15)7(12(14)2-1-3-12)6-8-11(9)17-5-4-16-8/h6,15H,1-5,14H2.
What are the key properties of 7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol?
7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 239.25 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 117350341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).