1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine

C9H10FNO2 — CID 117279375

IUPAC1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine
SMILESCC(N)c1ccc(F)c2c1OCO2
InChIInChI=1S/C9H10FNO2/c1-5(11)6-2-3-7(10)9-8(6)12-4-13-9/h2-3,5H,4,11H2,1H3
InChIKeySNRSLVFSNSLKBR-UHFFFAOYSA-N
MW183.18 g/mol
LogP1.57
Rot. Bonds1

About 1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine

1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine (PubChem CID 117279375) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is 1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine.

Molecular Properties

Compound Name1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine
PubChem CID117279375
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine
SMILESCC(N)c1ccc(F)c2c1OCO2
InChIInChI=1S/C9H10FNO2/c1-5(11)6-2-3-7(10)9-8(6)12-4-13-9/h2-3,5H,4,11H2,1H3
InChIKeySNRSLVFSNSLKBR-UHFFFAOYSA-N
XLogP1.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
CID 130739560
1-(2-ethyl-3,4-difluorophenyl)ethanamine
CID 55271184
1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine
CID 58707338
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal
CID 117321627
(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 103739050
1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 84699199
1-[1-(5-fluoro-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine
CID 117319414
2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol
CID 117326513
6-[(1R)-1-aminoethyl]-3-fluoro-2-methylphenol
CID 55274097
6-[(1S)-1-aminoethyl]-2,3-difluorophenol;hydrochloride
CID 171253098
1-(7-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine
CID 117319463
6-[(1S)-1-aminoethyl]-2-bromo-3-fluorophenol
CID 130614162

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine?
The IUPAC name of 1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine (CID 117279375) is 1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine.
What is the SMILES notation for 1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine?
The canonical SMILES for 1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine is CC(N)c1ccc(F)c2c1OCO2.
What is the InChIKey of 1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine?
The InChIKey is SNRSLVFSNSLKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2/c1-5(11)6-2-3-7(10)9-8(6)12-4-13-9/h2-3,5H,4,11H2,1H3.
What are the key properties of 1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine?
1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine has a molecular weight of 183.18 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine is sourced from PubChem (CID 117279375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).