2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine

C11H13ClFNO2 — CID 105424177

IUPAC2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine
SMILESCNCC(F)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C11H13ClFNO2/c1-14-6-9(13)7-4-10-11(5-8(7)12)16-3-2-15-10/h4-5,9,14H,2-3,6H2,1H3
InChIKeyCELRWBHWILUWHV-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.34
Rot. Bonds3

About 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine

2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine (PubChem CID 105424177) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine
PubChem CID105424177
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine
SMILESCNCC(F)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C11H13ClFNO2/c1-14-6-9(13)7-4-10-11(5-8(7)12)16-3-2-15-10/h4-5,9,14H,2-3,6H2,1H3
InChIKeyCELRWBHWILUWHV-UHFFFAOYSA-N
XLogP2.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 61082590
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 66476106
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
2-(methylamino)-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanol
CID 117443834
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,3-dimethylpentan-1-amine
CID 114874266
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylbutan-1-ol
CID 61082388
6-chloro-7-[(Z)-hex-4-en-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922291
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3,3-trifluoropropan-1-ol
CID 61082788
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 43497508

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine?
The IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine (CID 105424177) is 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine.
What is the SMILES notation for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine?
The canonical SMILES for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine is CNCC(F)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine?
The InChIKey is CELRWBHWILUWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-14-6-9(13)7-4-10-11(5-8(7)12)16-3-2-15-10/h4-5,9,14H,2-3,6H2,1H3.
What are the key properties of 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine?
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine has a molecular weight of 245.68 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-N-methylethanamine is sourced from PubChem (CID 105424177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).