N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine

C10H12FNO2 — CID 80695679

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
SMILESFCCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C10H12FNO2/c11-3-4-12-6-8-1-2-9-10(5-8)14-7-13-9/h1-2,5,12H,3-4,6-7H2
InChIKeySJODAEWFJMRILI-UHFFFAOYSA-N
MW197.21 g/mol
LogP1.47
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine

N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine (PubChem CID 80695679) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
PubChem CID80695679
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
SMILESFCCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C10H12FNO2/c11-3-4-12-6-8-1-2-9-10(5-8)14-7-13-9/h1-2,5,12H,3-4,6-7H2
InChIKeySJODAEWFJMRILI-UHFFFAOYSA-N
XLogP1.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077
2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide
CID 106333551
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772
N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide
CID 43144936
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62906637
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine (CID 80695679) is N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine is FCCNCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine?
The InChIKey is SJODAEWFJMRILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2/c11-3-4-12-6-8-1-2-9-10(5-8)14-7-13-9/h1-2,5,12H,3-4,6-7H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine has a molecular weight of 197.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine is sourced from PubChem (CID 80695679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).