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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane

C46H64F4N4O4 — CID 159212278

IUPAC1-[(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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane
SMILESC.C.CN(C)C[C@@H]1OCCc2cccc(F)c21.CN(C)C[C@H]1OCCc2cccc(F)c21.NC[C@@H]1OCCc2cccc(F)c21.NC[C@H]1OCCc2cccc(F)c21
InChIInChI=1S/2C12H16FNO.2C10H12FNO.2CH4/c2*1-14(2)8-11-12-9(6-7-15-11)4-3-5-10(12)13;2*11-8-3-1-2-7-4-5-13-9(6-12)10(7)8;;/h2*3-5,11H,6-8H2,1-2H3;2*1-3,9H,4-6,12H2;2*1H4/t2*11-;2*9-;;/m1010../s1
InChIKeyKQQGCOOZQLMCFN-OZXXFRQLSA-N
MW813.03 g/mol
LogP8.07
Rot. Bonds6

About 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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane

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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane (PubChem CID 159212278) has the molecular formula C46H64F4N4O4 and a molecular weight of 813.03 g/mol. Its IUPAC name is 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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane.

Molecular Properties

Compound Name1-[(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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane
PubChem CID159212278
Molecular FormulaC46H64F4N4O4
Molecular Weight813.03 g/mol
Exact Mass812.49
IUPAC Name1-[(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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane
SMILESC.C.CN(C)C[C@@H]1OCCc2cccc(F)c21.CN(C)C[C@H]1OCCc2cccc(F)c21.NC[C@@H]1OCCc2cccc(F)c21.NC[C@H]1OCCc2cccc(F)c21
InChIInChI=1S/2C12H16FNO.2C10H12FNO.2CH4/c2*1-14(2)8-11-12-9(6-7-15-11)4-3-5-10(12)13;2*11-8-3-1-2-7-4-5-13-9(6-12)10(7)8;;/h2*3-5,11H,6-8H2,1-2H3;2*1-3,9H,4-6,12H2;2*1H4/t2*11-;2*9-;;/m1010../s1
InChIKeyKQQGCOOZQLMCFN-OZXXFRQLSA-N
XLogP8.07
TPSA95.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.03
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane with MolForge

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Related Compounds

4-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-difluorophenyl)piperidine;4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine
CID 157449210
4-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidine
CID 158239893
1-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-N-methylmethanamine;1-[(1S)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-N-methylmethanamine;4,4-difluoro-1-propyl-1,3-dihydroisochromene;methane
CID 158630514
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-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]ethanamine;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 160391694
1-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-N-methylmethanamine;1-[(1S)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-N-methylmethanamine;4,4-difluoro-1-propyl-1,3-dihydroisochromene
CID 160500259
N-methyl-1-[(1R)-5-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;N-methyl-1-[(1S)-5-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 161996625
1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine
CID 165409766
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
4-[(3,4-Difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(3-fluorophenyl)methoxy]piperidine
CID 69335259
N-methyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 124160163
2-[(4-fluoro-2-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]-N,N-dimethylethanamine
CID 144027478
4-[(2,5-Difluorophenyl)methoxy]-3-(4-fluoro-2-methylphenyl)piperidine;3-(4-fluoro-2-methylphenyl)-4-[(2,4,6-trifluorophenyl)methoxy]piperidine
CID 157387437

Frequently Asked Questions

What is the IUPAC name of 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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane?
The IUPAC name of 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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane (CID 159212278) is 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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane.
What is the SMILES notation for 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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane?
The canonical SMILES for 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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane is C.C.CN(C)C[C@@H]1OCCc2cccc(F)c21.CN(C)C[C@H]1OCCc2cccc(F)c21.NC[C@@H]1OCCc2cccc(F)c21.NC[C@H]1OCCc2cccc(F)c21.
What is the InChIKey of 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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane?
The InChIKey is KQQGCOOZQLMCFN-OZXXFRQLSA-N. The full InChI is InChI=1S/2C12H16FNO.2C10H12FNO.2CH4/c2*1-14(2)8-11-12-9(6-7-15-11)4-3-5-10(12)13;2*11-8-3-1-2-7-4-5-13-9(6-12)10(7)8;;/h2*3-5,11H,6-8H2,1-2H3;2*1-3,9H,4-6,12H2;2*1H4/t2*11-;2*9-;;/m1010../s1.
What are the key properties of 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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane?
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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane has a molecular weight of 813.03 g/mol, XLogP of 8.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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;[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;methane is sourced from PubChem (CID 159212278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).