3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine

C12H16FNO2 — CID 117323253

IUPAC3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
SMILESCC(CCN)c1cc(F)c2c(c1)OCCO2
InChIInChI=1S/C12H16FNO2/c1-8(2-3-14)9-6-10(13)12-11(7-9)15-4-5-16-12/h6-8H,2-5,14H2,1H3
InChIKeyFQUGXKDSFOPWDO-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.05
Rot. Bonds3

About 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine

3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine (PubChem CID 117323253) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine.

Molecular Properties

Compound Name3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
PubChem CID117323253
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
SMILESCC(CCN)c1cc(F)c2c(c1)OCCO2
InChIInChI=1S/C12H16FNO2/c1-8(2-3-14)9-6-10(13)12-11(7-9)15-4-5-16-12/h6-8H,2-5,14H2,1H3
InChIKeyFQUGXKDSFOPWDO-UHFFFAOYSA-N
XLogP2.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117396093
2-(7-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
CID 117286816
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 117359405
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 117287632
methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117357003
3-amino-3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117354502
5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486416
3-(6-bromo-4-fluoro-1,3-benzodioxol-5-yl)butan-1-amine
CID 117468293
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetic acid
CID 117328174
3-(3-fluoro-4,5-dimethylphenyl)butan-1-amine
CID 84773685
5,7-difluoro-2,3-dihydro-1,4-benzodioxine
CID 123274623

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine?
The IUPAC name of 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine (CID 117323253) is 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine.
What is the SMILES notation for 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine?
The canonical SMILES for 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine is CC(CCN)c1cc(F)c2c(c1)OCCO2.
What is the InChIKey of 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine?
The InChIKey is FQUGXKDSFOPWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-8(2-3-14)9-6-10(13)12-11(7-9)15-4-5-16-12/h6-8H,2-5,14H2,1H3.
What are the key properties of 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine?
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine has a molecular weight of 225.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine is sourced from PubChem (CID 117323253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).