(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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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).