4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine

C13H17F2NO2 — CID 117396050

IUPAC4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
SMILESNCCCCc1cc2c(cc1C(F)F)OCCO2
InChIInChI=1S/C13H17F2NO2/c14-13(15)10-8-12-11(17-5-6-18-12)7-9(10)3-1-2-4-16/h7-8,13H,1-6,16H2
InChIKeyYMXWDOAINPAGQA-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.68
Rot. Bonds5

About 4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine

4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine (PubChem CID 117396050) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine.

Molecular Properties

Compound Name4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
PubChem CID117396050
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
SMILESNCCCCc1cc2c(cc1C(F)F)OCCO2
InChIInChI=1S/C13H17F2NO2/c14-13(15)10-8-12-11(17-5-6-18-12)7-9(10)3-1-2-4-16/h7-8,13H,1-6,16H2
InChIKeyYMXWDOAINPAGQA-UHFFFAOYSA-N
XLogP2.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.68
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-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine
CID 117359483
4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949
4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117342934
4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439882
1-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-ol
CID 117362158
4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine
CID 117359470
4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117350963
7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117390458
4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 70645558
8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117319795
3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117356338
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82050877

Frequently Asked Questions

What is the IUPAC name of 4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine?
The IUPAC name of 4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine (CID 117396050) is 4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine.
What is the SMILES notation for 4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine?
The canonical SMILES for 4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine is NCCCCc1cc2c(cc1C(F)F)OCCO2.
What is the InChIKey of 4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine?
The InChIKey is YMXWDOAINPAGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c14-13(15)10-8-12-11(17-5-6-18-12)7-9(10)3-1-2-4-16/h7-8,13H,1-6,16H2.
What are the key properties of 4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine?
4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine has a molecular weight of 257.28 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine is sourced from PubChem (CID 117396050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).