4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine

C12H15F2NO2 — CID 117359470

IUPAC4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine
SMILESNCCCCc1cc(C(F)F)cc2c1OCO2
InChIInChI=1S/C12H15F2NO2/c13-12(14)9-5-8(3-1-2-4-15)11-10(6-9)16-7-17-11/h5-6,12H,1-4,7,15H2
InChIKeyDMIWZOGKGBNURQ-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.63
Rot. Bonds5

About 4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine

4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine (PubChem CID 117359470) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine
PubChem CID117359470
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine
SMILESNCCCCc1cc(C(F)F)cc2c1OCO2
InChIInChI=1S/C12H15F2NO2/c13-12(14)9-5-8(3-1-2-4-15)11-10(6-9)16-7-17-11/h5-6,12H,1-4,7,15H2
InChIKeyDMIWZOGKGBNURQ-UHFFFAOYSA-N
XLogP2.63
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.63
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

2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 84693299
3-(6-methyl-1,3-benzodioxol-4-yl)propan-1-amine
CID 117283708
[1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]cyclopentyl]methanamine
CID 117426300
O-[2-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethyl]hydroxylamine
CID 117364283
4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
CID 117388533
4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117396050
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine
CID 117330067
O-[2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]ethyl]hydroxylamine
CID 117326465
4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117350963
5-(4-aminobutyl)-1,3-benzodioxol-4-ol
CID 117298514
2-(7-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
CID 117286816
4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117342934

Frequently Asked Questions

What is the IUPAC name of 4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine?
The IUPAC name of 4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine (CID 117359470) is 4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine?
The canonical SMILES for 4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine is NCCCCc1cc(C(F)F)cc2c1OCO2.
What is the InChIKey of 4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine?
The InChIKey is DMIWZOGKGBNURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c13-12(14)9-5-8(3-1-2-4-15)11-10(6-9)16-7-17-11/h5-6,12H,1-4,7,15H2.
What are the key properties of 4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine?
4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine has a molecular weight of 243.25 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine is sourced from PubChem (CID 117359470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).