(3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine

C10H12FNO — CID 134223128

IUPAC(3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine
SMILESC[C@@H]1OCc2ccc(F)cc2[C@H]1N
InChIInChI=1S/C10H12FNO/c1-6-10(12)9-4-8(11)3-2-7(9)5-13-6/h2-4,6,10H,5,12H2,1H3/t6-,10-/m0/s1
InChIKeyZLHXPXACQFGVOL-WKEGUHRASA-N
MW181.21 g/mol
LogP1.74
Rot. Bonds

About (3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine

(3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 134223128) has the molecular formula C10H12FNO and a molecular weight of 181.21 g/mol. Its IUPAC name is (3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound Name(3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine
PubChem CID134223128
Molecular FormulaC10H12FNO
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC Name(3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine
SMILESC[C@@H]1OCc2ccc(F)cc2[C@H]1N
InChIInChI=1S/C10H12FNO/c1-6-10(12)9-4-8(11)3-2-7(9)5-13-6/h2-4,6,10H,5,12H2,1H3/t6-,10-/m0/s1
InChIKeyZLHXPXACQFGVOL-WKEGUHRASA-N
XLogP1.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-methyl-3,4-dihydro-1H-isochromen-4-amine
CID 134221167
3-ethyl-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356574
(1R,4S)-6-fluoro-1-methyl-3,4-dihydro-1H-isochromen-4-amine
CID 134221424
[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate
CID 134221370
(7S)-4-fluorobicyclo[4.2.0]octa-1(6),2,4-trien-7-amine;hydrochloride
CID 162342276
(5R)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889661
(4R,5R)-4,7-dimethyl-1,3,4,5-tetrahydro-2-benzoxepin-5-amine;hydrochloride
CID 134205962
6-fluoro-3-methylidene-1,4-dihydroisochromene;methanamine
CID 142279436
(3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
CID 160629931
2-(7-fluoro-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanol
CID 115062761
6-fluoro-2-methyl-3,4-dihydro-2H-thiochromen-4-amine
CID 15713056
(1S)-7-fluoro-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417616

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of (3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine (CID 134223128) is (3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for (3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for (3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine is C[C@@H]1OCc2ccc(F)cc2[C@H]1N.
What is the InChIKey of (3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is ZLHXPXACQFGVOL-WKEGUHRASA-N. The full InChI is InChI=1S/C10H12FNO/c1-6-10(12)9-4-8(11)3-2-7(9)5-13-6/h2-4,6,10H,5,12H2,1H3/t6-,10-/m0/s1.
What are the key properties of (3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine?
(3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 181.21 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 134223128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).