(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol

C11H14FNO2 — CID 134208119

IUPAC(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol
SMILESCNC[C@H]1OC[C@@H](O)c2cccc(F)c21
InChIInChI=1S/C11H14FNO2/c1-13-5-10-11-7(9(14)6-15-10)3-2-4-8(11)12/h2-4,9-10,13-14H,5-6H2,1H3/t9-,10-/m1/s1
InChIKeyNASKABHWPSBOTR-NXEZZACHSA-N
MW211.24 g/mol
LogP1.15
Rot. Bonds2

About (1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol

(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol (PubChem CID 134208119) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is (1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol.

Molecular Properties

Compound Name(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol
PubChem CID134208119
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Name(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol
SMILESCNC[C@H]1OC[C@@H](O)c2cccc(F)c21
InChIInChI=1S/C11H14FNO2/c1-13-5-10-11-7(9(14)6-15-10)3-2-4-8(11)12/h2-4,9-10,13-14H,5-6H2,1H3/t9-,10-/m1/s1
InChIKeyNASKABHWPSBOTR-NXEZZACHSA-N
XLogP1.15
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
tert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate
CID 168876059
tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate
CID 142753049
N-methyl-1-[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methanamine
CID 165409739
[(1R,4R)-8-fluoro-4-methyl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 165409732
8-fluoro-3,4-dihydro-1H-isochromen-4-ol;N-methylmethanamine
CID 142279492
1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid
CID 155101041
4-fluoro-3-methyl-2,3-dihydro-1H-inden-1-ol
CID 63821752
1-(5-fluoro-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylmethanamine
CID 112545998
1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine
CID 165409740
1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine
CID 165409686
1-[2-(2-fluorophenyl)cyclohexyl]-N-methylmethanamine
CID 81027217

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol?
The IUPAC name of (1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol (CID 134208119) is (1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol.
What is the SMILES notation for (1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol?
The canonical SMILES for (1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol is CNC[C@H]1OC[C@@H](O)c2cccc(F)c21.
What is the InChIKey of (1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol?
The InChIKey is NASKABHWPSBOTR-NXEZZACHSA-N. The full InChI is InChI=1S/C11H14FNO2/c1-13-5-10-11-7(9(14)6-15-10)3-2-4-8(11)12/h2-4,9-10,13-14H,5-6H2,1H3/t9-,10-/m1/s1.
What are the key properties of (1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol?
(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol has a molecular weight of 211.24 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol is sourced from PubChem (CID 134208119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).