1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine

C11H13F2NO — CID 134208098

IUPAC1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine
SMILESCNCC1OCC(F)(F)c2ccccc21
InChIInChI=1S/C11H13F2NO/c1-14-6-10-8-4-2-3-5-9(8)11(12,13)7-15-10/h2-5,10,14H,6-7H2,1H3
InChIKeyORWREMOUTWKQIU-UHFFFAOYSA-N
MW213.23 g/mol
LogP2.07
Rot. Bonds2

About 1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine

1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine (PubChem CID 134208098) has the molecular formula C11H13F2NO and a molecular weight of 213.23 g/mol. Its IUPAC name is 1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine
PubChem CID134208098
Molecular FormulaC11H13F2NO
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine
SMILESCNCC1OCC(F)(F)c2ccccc21
InChIInChI=1S/C11H13F2NO/c1-14-6-10-8-4-2-3-5-9(8)11(12,13)7-15-10/h2-5,10,14H,6-7H2,1H3
InChIKeyORWREMOUTWKQIU-UHFFFAOYSA-N
XLogP2.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-1-[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methanamine
CID 165409739
(4,4-difluoro-1,3-dihydroisochromen-1-yl) N,N-dimethylcarbamate
CID 153324506
5,5-difluoro-1-methyl-3,4-dihydro-1H-2-benzoxepine
CID 165409714
(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol
CID 134208119
N-methyl-1-spiro[5,7-dihydrothieno[2,3-c]pyran-4,1'-cyclobutane]-7-ylmethanamine
CID 165391178
2-(methylamino)-1-[2-(oxetan-3-yl)phenyl]ethanone
CID 115005818
N-methyl-1-[5-(1,2-oxazol-5-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460481
N-methyl-1-[(15S,16S)-16-(methylaminomethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanamine
CID 11044549
(3,3-difluoro-1,2-dihydroinden-1-yl)methanamine
CID 83853608
1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine
CID 165409686
(1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol
CID 158481919
2-tert-butyl-9,9-difluorotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 134297905

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine?
The IUPAC name of 1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine (CID 134208098) is 1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine is CNCC1OCC(F)(F)c2ccccc21.
What is the InChIKey of 1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine?
The InChIKey is ORWREMOUTWKQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO/c1-14-6-10-8-4-2-3-5-9(8)11(12,13)7-15-10/h2-5,10,14H,6-7H2,1H3.
What are the key properties of 1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine?
1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine has a molecular weight of 213.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoro-1,3-dihydroisochromen-1-yl)-N-methylmethanamine is sourced from PubChem (CID 134208098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).