2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine

C16H15ClFNO2 — CID 102866888

IUPAC2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine
SMILESNC(Cc1cccc(Cl)c1F)c1cccc2c1OCCO2
InChIInChI=1S/C16H15ClFNO2/c17-12-5-1-3-10(15(12)18)9-13(19)11-4-2-6-14-16(11)21-8-7-20-14/h1-6,13H,7-9,19H2
InChIKeySPEBUUDJKKRCQF-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.49
Rot. Bonds3

About 2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine

2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine (PubChem CID 102866888) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine
PubChem CID102866888
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine
SMILESNC(Cc1cccc(Cl)c1F)c1cccc2c1OCCO2
InChIInChI=1S/C16H15ClFNO2/c17-12-5-1-3-10(15(12)18)9-13(19)11-4-2-6-14-16(11)21-8-7-20-14/h1-6,13H,7-9,19H2
InChIKeySPEBUUDJKKRCQF-UHFFFAOYSA-N
XLogP3.49
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine
CID 105133211
(1R)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-fluoroethanamine
CID 130673960
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105377270
1-(2-chloro-3-fluorophenyl)-2-(3-chloro-2-fluorophenyl)ethanamine
CID 102866438
(2,3-dichlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
CID 105141805
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride
CID 171213621
1-(3-bromo-2-chlorophenyl)-2-(3-chloro-2-fluorophenyl)ethanamine
CID 102866631
2-(3-chloro-2-fluorophenyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 82806473
2-(3-chloro-2-fluorophenyl)-1-(5-chloro-2-fluorophenyl)ethanamine
CID 102858038
1-(3-chloro-2-fluorophenyl)-2-(2-fluorophenyl)ethanamine
CID 64713277
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 62538966
2,3-dihydro-1,4-benzodioxin-5-yl-(2-fluorophenyl)methanamine
CID 105119551

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine (CID 102866888) is 2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine is NC(Cc1cccc(Cl)c1F)c1cccc2c1OCCO2.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine?
The InChIKey is SPEBUUDJKKRCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c17-12-5-1-3-10(15(12)18)9-13(19)11-4-2-6-14-16(11)21-8-7-20-14/h1-6,13H,7-9,19H2.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine?
2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine has a molecular weight of 307.75 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine is sourced from PubChem (CID 102866888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).