4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine

C13H18FNO2 — CID 117350963

IUPAC4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
SMILESNCCCCc1cc(CF)cc2c1OCCO2
InChIInChI=1S/C13H18FNO2/c14-9-10-7-11(3-1-2-4-15)13-12(8-10)16-5-6-17-13/h7-8H,1-6,9,15H2
InChIKeyYSMGQGYPLLNMDF-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.21
Rot. Bonds5

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

4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine (PubChem CID 117350963) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine.

Molecular Properties

Compound Name4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
PubChem CID117350963
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
SMILESNCCCCc1cc(CF)cc2c1OCCO2
InChIInChI=1S/C13H18FNO2/c14-9-10-7-11(3-1-2-4-15)13-12(8-10)16-5-6-17-13/h7-8H,1-6,9,15H2
InChIKeyYSMGQGYPLLNMDF-UHFFFAOYSA-N
XLogP2.21
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-ol
CID 117325304
O-[2-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethyl]hydroxylamine
CID 117326466
4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 70645558
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 84701892
1-[[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]cyclopropan-1-ol
CID 117348853
2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117390651
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117319788
2-amino-1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84689626
4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117396050
4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439882
7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84666659
4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine
CID 117359470

Frequently Asked Questions

What is the IUPAC name of 4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine?
The IUPAC name of 4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine (CID 117350963) is 4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine.
What is the SMILES notation for 4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine?
The canonical SMILES for 4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine is NCCCCc1cc(CF)cc2c1OCCO2.
What is the InChIKey of 4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine?
The InChIKey is YSMGQGYPLLNMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c14-9-10-7-11(3-1-2-4-15)13-12(8-10)16-5-6-17-13/h7-8H,1-6,9,15H2.
What are the key properties of 4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine?
4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine has a molecular weight of 239.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine is sourced from PubChem (CID 117350963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).