(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine

C12H13F2NO2 — CID 171207870

IUPAC(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine
SMILESC=CCC[C@@H](N)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C12H13F2NO2/c1-2-3-6-9(15)8-5-4-7-10-11(8)17-12(13,14)16-10/h2,4-5,7,9H,1,3,6,15H2/t9-/m1/s1
InChIKeyLIQPCFHLTGNKMC-SECBINFHSA-N
MW241.24 g/mol
LogP2.97
Rot. Bonds4

About (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine

(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine (PubChem CID 171207870) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine
PubChem CID171207870
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine
SMILESC=CCC[C@@H](N)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C12H13F2NO2/c1-2-3-6-9(15)8-5-4-7-10-11(8)17-12(13,14)16-10/h2,4-5,7,9H,1,3,6,15H2/t9-/m1/s1
InChIKeyLIQPCFHLTGNKMC-SECBINFHSA-N
XLogP2.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride
CID 171207846
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine
CID 171207838
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine
CID 171207840
(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride
CID 171227428
(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride
CID 162344369
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine
CID 171207850
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-enyl]piperazine;dihydrochloride
CID 171279293
(3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride
CID 171260494
methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride
CID 171249009
(1R,2S)-2-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 96804211
1-(2-bromo-3-fluorophenyl)pent-4-en-1-amine
CID 104987731
(1R)-1-naphthalen-1-ylpent-4-en-1-amine;hydrochloride
CID 171212052

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine?
The IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine (CID 171207870) is (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine.
What is the SMILES notation for (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine?
The canonical SMILES for (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine is C=CCC[C@@H](N)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine?
The InChIKey is LIQPCFHLTGNKMC-SECBINFHSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-2-3-6-9(15)8-5-4-7-10-11(8)17-12(13,14)16-10/h2,4-5,7,9H,1,3,6,15H2/t9-/m1/s1.
What are the key properties of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine?
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine has a molecular weight of 241.24 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-en-1-amine is sourced from PubChem (CID 171207870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).