1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine

C71H90ClF9N6O6 — CID 167588004

IUPAC1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
SMILESCCNC[C@H]1OCCc2cccc(F)c21.CN(C)C[C@@H]1OCCc2cccc(F)c21.CN(C)C[C@H]1OCCc2cccc(F)c21.CNC[C@@H]1OCCc2cc(Cl)ccc21.CNC[C@@H]1OCCc2cccc(C(F)(F)F)c21.CNC[C@H]1OCCc2cccc(C(F)(F)F)c21
InChIInChI=1S/2C12H14F3NO.3C12H16FNO.C11H14ClNO/c2*1-16-7-10-11-8(5-6-17-10)3-2-4-9(11)12(13,14)15;2*1-14(2)8-11-12-9(6-7-15-11)4-3-5-10(12)13;1-2-14-8-11-12-9(6-7-15-11)4-3-5-10(12)13;1-13-7-11-10-3-2-9(12)6-8(10)4-5-14-11/h2*2-4,10,16H,5-7H2,1H3;2*3-5,11H,6-8H2,1-2H3;3-5,11,14H,2,6-8H2,1H3;2-3,6,11,13H,4-5,7H2,1H3/t2*10-;4*11-/m101010/s1
InChIKeyIAXRSDGKFKMMHS-SLLOVRIBSA-N
MW1329.97 g/mol
LogP13.30
Rot. Bonds13

About 1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine

1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine (PubChem CID 167588004) has the molecular formula C71H90ClF9N6O6 and a molecular weight of 1329.97 g/mol. Its IUPAC name is 1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine.

Molecular Properties

Compound Name1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
PubChem CID167588004
Molecular FormulaC71H90ClF9N6O6
Molecular Weight1329.97 g/mol
Exact Mass1328.65
IUPAC Name1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
SMILESCCNC[C@H]1OCCc2cccc(F)c21.CN(C)C[C@@H]1OCCc2cccc(F)c21.CN(C)C[C@H]1OCCc2cccc(F)c21.CNC[C@@H]1OCCc2cc(Cl)ccc21.CNC[C@@H]1OCCc2cccc(C(F)(F)F)c21.CNC[C@H]1OCCc2cccc(C(F)(F)F)c21
InChIInChI=1S/2C12H14F3NO.3C12H16FNO.C11H14ClNO/c2*1-16-7-10-11-8(5-6-17-10)3-2-4-9(11)12(13,14)15;2*1-14(2)8-11-12-9(6-7-15-11)4-3-5-10(12)13;1-2-14-8-11-12-9(6-7-15-11)4-3-5-10(12)13;1-13-7-11-10-3-2-9(12)6-8(10)4-5-14-11/h2*2-4,10,16H,5-7H2,1H3;2*3-5,11H,6-8H2,1-2H3;3-5,11,14H,2,6-8H2,1H3;2-3,6,11,13H,4-5,7H2,1H3/t2*10-;4*11-/m101010/s1
InChIKeyIAXRSDGKFKMMHS-SLLOVRIBSA-N
XLogP13.30
TPSA109.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.97
LogP ≤ 513.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The IUPAC name of 1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine (CID 167588004) is 1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine.
What is the SMILES notation for 1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The canonical SMILES for 1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine is CCNC[C@H]1OCCc2cccc(F)c21.CN(C)C[C@@H]1OCCc2cccc(F)c21.CN(C)C[C@H]1OCCc2cccc(F)c21.CNC[C@@H]1OCCc2cc(Cl)ccc21.CNC[C@@H]1OCCc2cccc(C(F)(F)F)c21.CNC[C@H]1OCCc2cccc(C(F)(F)F)c21.
What is the InChIKey of 1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine?
The InChIKey is IAXRSDGKFKMMHS-SLLOVRIBSA-N. The full InChI is InChI=1S/2C12H14F3NO.3C12H16FNO.C11H14ClNO/c2*1-16-7-10-11-8(5-6-17-10)3-2-4-9(11)12(13,14)15;2*1-14(2)8-11-12-9(6-7-15-11)4-3-5-10(12)13;1-2-14-8-11-12-9(6-7-15-11)4-3-5-10(12)13;1-13-7-11-10-3-2-9(12)6-8(10)4-5-14-11/h2*2-4,10,16H,5-7H2,1H3;2*3-5,11H,6-8H2,1-2H3;3-5,11,14H,2,6-8H2,1H3;2-3,6,11,13H,4-5,7H2,1H3/t2*10-;4*11-/m101010/s1.
What are the key properties of 1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine?
1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine has a molecular weight of 1329.97 g/mol, XLogP of 13.30, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylmethanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;N-methyl-1-[(1R)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-8-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine is sourced from PubChem (CID 167588004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).