(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride

C11H12ClF2NO2 — CID 171207846

IUPAC(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1cccc2c1OC(F)(F)O2.Cl
InChIInChI=1S/C11H11F2NO2.ClH/c1-2-4-8(14)7-5-3-6-9-10(7)16-11(12,13)15-9;/h2-3,5-6,8H,1,4,14H2;1H/t8-;/m1./s1
InChIKeyPSRSRQLMNJEAND-DDWIOCJRSA-N
MW263.67 g/mol
LogP3.01
Rot. Bonds3

About (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride

(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride (PubChem CID 171207846) has the molecular formula C11H12ClF2NO2 and a molecular weight of 263.67 g/mol. Its IUPAC name is (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride
PubChem CID171207846
Molecular FormulaC11H12ClF2NO2
Molecular Weight263.67 g/mol
Exact Mass263.05
IUPAC Name(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1cccc2c1OC(F)(F)O2.Cl
InChIInChI=1S/C11H11F2NO2.ClH/c1-2-4-8(14)7-5-3-6-9-10(7)16-11(12,13)15-9;/h2-3,5-6,8H,1,4,14H2;1H/t8-;/m1./s1
InChIKeyPSRSRQLMNJEAND-DDWIOCJRSA-N
XLogP3.01
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.67
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride (CID 171207846) is (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1cccc2c1OC(F)(F)O2.Cl.
What is the InChIKey of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride?
The InChIKey is PSRSRQLMNJEAND-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H11F2NO2.ClH/c1-2-4-8(14)7-5-3-6-9-10(7)16-11(12,13)15-9;/h2-3,5-6,8H,1,4,14H2;1H/t8-;/m1./s1.
What are the key properties of (1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride?
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-en-1-amine;hydrochloride has a molecular weight of 263.67 g/mol, XLogP of 3.01, 3 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)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171207846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).