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

C35H44F6N2O3 — CID 158630514

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;methane
SMILESC.CCCC1OCC(F)(F)c2ccccc21.CNC[C@@H]1OCC(F)(F)c2ccccc21.CNC[C@H]1OCC(F)(F)c2ccccc21
InChIInChI=1S/C12H14F2O.2C11H13F2NO.CH4/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;1H4/t;2*10-;/m.10./s1
InChIKeyHZDCXZGJXGWYPB-JFBGQULXSA-N
MW654.74 g/mol
LogP8.42
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;methane

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 (PubChem CID 158630514) has the molecular formula C35H44F6N2O3 and a molecular weight of 654.74 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;methane.

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;methane
PubChem CID158630514
Molecular FormulaC35H44F6N2O3
Molecular Weight654.74 g/mol
Exact Mass654.33
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;methane
SMILESC.CCCC1OCC(F)(F)c2ccccc21.CNC[C@@H]1OCC(F)(F)c2ccccc21.CNC[C@H]1OCC(F)(F)c2ccccc21
InChIInChI=1S/C12H14F2O.2C11H13F2NO.CH4/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;1H4/t;2*10-;/m.10./s1
InChIKeyHZDCXZGJXGWYPB-JFBGQULXSA-N
XLogP8.42
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.74
LogP ≤ 58.42
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;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;methane?
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;methane (CID 158630514) 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;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is HZDCXZGJXGWYPB-JFBGQULXSA-N. The full InChI is InChI=1S/C12H14F2O.2C11H13F2NO.CH4/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;1H4/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;methane?
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 has a molecular weight of 654.74 g/mol, XLogP of 8.42, 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;methane is sourced from PubChem (CID 158630514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).