(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine

C10H12FNO3 — CID 131312391

IUPAC(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
SMILESCOc1cc([C@H](N)CF)cc2c1OCO2
InChIInChI=1S/C10H12FNO3/c1-13-8-2-6(7(12)4-11)3-9-10(8)15-5-14-9/h2-3,7H,4-5,12H2,1H3/t7-/m1/s1
InChIKeyRBCJLQBPQBCDRO-SSDOTTSWSA-N
MW213.21 g/mol
LogP1.39
Rot. Bonds3

About (1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine

(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine (PubChem CID 131312391) has the molecular formula C10H12FNO3 and a molecular weight of 213.21 g/mol. Its IUPAC name is (1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine.

Molecular Properties

Compound Name(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
PubChem CID131312391
Molecular FormulaC10H12FNO3
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Name(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
SMILESCOc1cc([C@H](N)CF)cc2c1OCO2
InChIInChI=1S/C10H12FNO3/c1-13-8-2-6(7(12)4-11)3-9-10(8)15-5-14-9/h2-3,7H,4-5,12H2,1H3/t7-/m1/s1
InChIKeyRBCJLQBPQBCDRO-SSDOTTSWSA-N
XLogP1.39
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 171236136
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 171271899
(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
CID 171271916
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
ethyl (3R)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 171245150
(1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
CID 171266258
ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171251884
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
(R)-(7-methoxy-1,3-benzodioxol-5-yl)-piperidin-4-ylmethanamine;hydrochloride
CID 171314751
(1R)-2-fluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 28820340

Frequently Asked Questions

What is the IUPAC name of (1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine?
The IUPAC name of (1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine (CID 131312391) is (1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine.
What is the SMILES notation for (1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine?
The canonical SMILES for (1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine is COc1cc([C@H](N)CF)cc2c1OCO2.
What is the InChIKey of (1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine?
The InChIKey is RBCJLQBPQBCDRO-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12FNO3/c1-13-8-2-6(7(12)4-11)3-9-10(8)15-5-14-9/h2-3,7H,4-5,12H2,1H3/t7-/m1/s1.
What are the key properties of (1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine?
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine has a molecular weight of 213.21 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine is sourced from PubChem (CID 131312391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).