(1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine

C44H56F4N4O4 — CID 161092118

IUPAC(1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine
SMILESC[C@@H](N)[C@@H]1OCCc2c(F)cccc21.C[C@@H](N)[C@H]1OCCc2c(F)cccc21.C[C@H](N)[C@@H]1OCCc2c(F)cccc21.C[C@H](N)[C@H]1OCCc2c(F)cccc21
InChIInChI=1S/4C11H14FNO/c4*1-7(13)11-9-3-2-4-10(12)8(9)5-6-14-11/h4*2-4,7,11H,5-6,13H2,1H3/t2*7-,11+;2*7-,11-/m1010/s1
InChIKeyUHHXOVAVPPVADY-GQVKDXMYSA-N
MW780.95 g/mol
LogP7.15
Rot. Bonds4

About (1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine

(1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine (PubChem CID 161092118) has the molecular formula C44H56F4N4O4 and a molecular weight of 780.95 g/mol. Its IUPAC name is (1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine
PubChem CID161092118
Molecular FormulaC44H56F4N4O4
Molecular Weight780.95 g/mol
Exact Mass780.42
IUPAC Name(1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine
SMILESC[C@@H](N)[C@@H]1OCCc2c(F)cccc21.C[C@@H](N)[C@H]1OCCc2c(F)cccc21.C[C@H](N)[C@@H]1OCCc2c(F)cccc21.C[C@H](N)[C@H]1OCCc2c(F)cccc21
InChIInChI=1S/4C11H14FNO/c4*1-7(13)11-9-3-2-4-10(12)8(9)5-6-14-11/h4*2-4,7,11H,5-6,13H2,1H3/t2*7-,11+;2*7-,11-/m1010/s1
InChIKeyUHHXOVAVPPVADY-GQVKDXMYSA-N
XLogP7.15
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine?
The IUPAC name of (1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine (CID 161092118) is (1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine.
What is the SMILES notation for (1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine?
The canonical SMILES for (1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine is C[C@@H](N)[C@@H]1OCCc2c(F)cccc21.C[C@@H](N)[C@H]1OCCc2c(F)cccc21.C[C@H](N)[C@@H]1OCCc2c(F)cccc21.C[C@H](N)[C@H]1OCCc2c(F)cccc21.
What is the InChIKey of (1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine?
The InChIKey is UHHXOVAVPPVADY-GQVKDXMYSA-N. The full InChI is InChI=1S/4C11H14FNO/c4*1-7(13)11-9-3-2-4-10(12)8(9)5-6-14-11/h4*2-4,7,11H,5-6,13H2,1H3/t2*7-,11+;2*7-,11-/m1010/s1.
What are the key properties of (1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine?
(1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine has a molecular weight of 780.95 g/mol, XLogP of 7.15, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1S)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1S)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine;(1R)-1-[(1R)-5-fluoro-3,4-dihydro-1H-isochromen-1-yl]ethanamine is sourced from PubChem (CID 161092118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).