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

C34H40F6N2O3 — CID 160500259

IUPAC1-[(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
SMILESCCCC1OCC(F)(F)c2ccccc21.CNC[C@@H]1OCC(F)(F)c2ccccc21.CNC[C@H]1OCC(F)(F)c2ccccc21
InChIInChI=1S/C12H14F2O.2C11H13F2NO/c1-2-5-11-9-6-3-4-7-10(9)12(13,14)8-15-11;2*1-14-6-10-8-4-2-3-5-9(8)11(12,13)7-15-10/h3-4,6-7,11H,2,5,8H2,1H3;2*2-5,10,14H,6-7H2,1H3/t;2*10-/m.10/s1
InChIKeyQRRPHETXPFUMSY-SCRBEDTGSA-N
MW638.69 g/mol
LogP7.79
Rot. Bonds6

About 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

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 (PubChem CID 160500259) has the molecular formula C34H40F6N2O3 and a molecular weight of 638.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID160500259
Molecular FormulaC34H40F6N2O3
Molecular Weight638.69 g/mol
Exact Mass638.29
IUPAC Name1-[(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
SMILESCCCC1OCC(F)(F)c2ccccc21.CNC[C@@H]1OCC(F)(F)c2ccccc21.CNC[C@H]1OCC(F)(F)c2ccccc21
InChIInChI=1S/C12H14F2O.2C11H13F2NO/c1-2-5-11-9-6-3-4-7-10(9)12(13,14)8-15-11;2*1-14-6-10-8-4-2-3-5-9(8)11(12,13)7-15-10/h3-4,6-7,11H,2,5,8H2,1H3;2*2-5,10,14H,6-7H2,1H3/t;2*10-/m.10/s1
InChIKeyQRRPHETXPFUMSY-SCRBEDTGSA-N
XLogP7.79
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 19806383
N-(2-benzhydryloxyethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 19806385
N-[2-[bis(4-fluorophenyl)methoxy]ethyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 19806386
2-benzhydryloxy-N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine
CID 20665428
(4aR,10bS)-6-(3-fluorophenyl)-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[3,4-c]pyridine
CID 22806547
N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine
CID 23502681
N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]cyclohexanamine
CID 23502704
N-(cyclohexylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine
CID 23502707
N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 23502730
2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)-N-(2-phenylethyl)ethanamine
CID 23514995
N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3-phenylpropan-1-amine
CID 23515000
3-(4-Fluoro-2-methylphenyl)-4-[2-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)methyl]phenyl]ethoxy]piperidine
CID 69342457

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1OCC(F)(F)c2ccccc21.CNC[C@@H]1OCC(F)(F)c2ccccc21.CNC[C@H]1OCC(F)(F)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is QRRPHETXPFUMSY-SCRBEDTGSA-N. The full InChI is InChI=1S/C12H14F2O.2C11H13F2NO/c1-2-5-11-9-6-3-4-7-10(9)12(13,14)8-15-11;2*1-14-6-10-8-4-2-3-5-9(8)11(12,13)7-15-10/h3-4,6-7,11H,2,5,8H2,1H3;2*2-5,10,14H,6-7H2,1H3/t;2*10-/m.10/s1.
What are the key properties of 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?
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 has a molecular weight of 638.69 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160500259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).