(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride

C10H10ClF2NO2 — CID 162344369

IUPAC(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride
SMILESC=C[C@H](N)c1cccc2c1OC(F)(F)O2.Cl
InChIInChI=1S/C10H9F2NO2.ClH/c1-2-7(13)6-4-3-5-8-9(6)15-10(11,12)14-8;/h2-5,7H,1,13H2;1H/t7-;/m0./s1
InChIKeyOBTHWVUGYHVRNE-FJXQXJEOSA-N
MW249.64 g/mol
LogP2.62
Rot. Bonds2

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

(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride (PubChem CID 162344369) has the molecular formula C10H10ClF2NO2 and a molecular weight of 249.64 g/mol. Its IUPAC name is (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride
PubChem CID162344369
Molecular FormulaC10H10ClF2NO2
Molecular Weight249.64 g/mol
Exact Mass249.04
IUPAC Name(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride
SMILESC=C[C@H](N)c1cccc2c1OC(F)(F)O2.Cl
InChIInChI=1S/C10H9F2NO2.ClH/c1-2-7(13)6-4-3-5-8-9(6)15-10(11,12)14-8;/h2-5,7H,1,13H2;1H/t7-;/m0./s1
InChIKeyOBTHWVUGYHVRNE-FJXQXJEOSA-N
XLogP2.62
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.64
LogP ≤ 52.62
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)pent-4-en-1-amine
CID 171207870
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propane-1,3-diamine
CID 171207838
(1R,2S)-2-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 96804211
(3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile;hydrochloride
CID 171260494
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171291894
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine
CID 171207850
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)butane-1,4-diamine
CID 171207840
(1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol
CID 171263430
(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)hexan-1-amine;hydrochloride
CID 171227428
(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine
CID 130684063
(1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol
CID 171263422

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride (CID 162344369) is (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride is C=C[C@H](N)c1cccc2c1OC(F)(F)O2.Cl.
What is the InChIKey of (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride?
The InChIKey is OBTHWVUGYHVRNE-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H9F2NO2.ClH/c1-2-7(13)6-4-3-5-8-9(6)15-10(11,12)14-8;/h2-5,7H,1,13H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride?
(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride has a molecular weight of 249.64 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 162344369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).