2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine

C11H13F2NO2 — CID 117330067

IUPAC2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine
SMILESCC(C)(N)c1cc(C(F)F)cc2c1OCO2
InChIInChI=1S/C11H13F2NO2/c1-11(2,14)7-3-6(10(12)13)4-8-9(7)16-5-15-8/h3-4,10H,5,14H2,1-2H3
InChIKeyLKXFTCCMBBRDGJ-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.55
Rot. Bonds2

About 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine

2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine (PubChem CID 117330067) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine
PubChem CID117330067
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine
SMILESCC(C)(N)c1cc(C(F)F)cc2c1OCO2
InChIInChI=1S/C11H13F2NO2/c1-11(2,14)7-3-6(10(12)13)4-8-9(7)16-5-15-8/h3-4,10H,5,14H2,1-2H3
InChIKeyLKXFTCCMBBRDGJ-UHFFFAOYSA-N
XLogP2.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(difluoromethyl)-1,3-benzodioxole-4-sulfonyl chloride
CID 84712749
2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
CID 84703739
4-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]butan-1-amine
CID 117359470
[1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]cyclopentyl]methanamine
CID 117426300
1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol
CID 84705005
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 84693299
3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine
CID 117421184
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-oxoacetic acid
CID 117361782
O-[2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]ethyl]hydroxylamine
CID 117326465
4-tert-butyl-6-chloro-1,3-benzodioxole
CID 58363516
O-[2-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethyl]hydroxylamine
CID 117364283
2-(7-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
CID 117286816

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine?
The IUPAC name of 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine (CID 117330067) is 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine.
What is the SMILES notation for 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine?
The canonical SMILES for 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine is CC(C)(N)c1cc(C(F)F)cc2c1OCO2.
What is the InChIKey of 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine?
The InChIKey is LKXFTCCMBBRDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-11(2,14)7-3-6(10(12)13)4-8-9(7)16-5-15-8/h3-4,10H,5,14H2,1-2H3.
What are the key properties of 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine?
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine has a molecular weight of 229.23 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine is sourced from PubChem (CID 117330067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).