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

C10H12FNO — CID 134221424

IUPAC(1R,4S)-6-fluoro-1-methyl-3,4-dihydro-1H-isochromen-4-amine
SMILESC[C@H]1OC[C@@H](N)c2cc(F)ccc21
InChIInChI=1S/C10H12FNO/c1-6-8-3-2-7(11)4-9(8)10(12)5-13-6/h2-4,6,10H,5,12H2,1H3/t6-,10-/m1/s1
InChIKeyKAAXPHKOAUJFBY-LHLIQPBNSA-N
MW181.21 g/mol
LogP1.92
Rot. Bonds

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

(1R,4S)-6-fluoro-1-methyl-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 134221424) has the molecular formula C10H12FNO and a molecular weight of 181.21 g/mol. Its IUPAC name is (1R,4S)-6-fluoro-1-methyl-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound Name(1R,4S)-6-fluoro-1-methyl-3,4-dihydro-1H-isochromen-4-amine
PubChem CID134221424
Molecular FormulaC10H12FNO
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC Name(1R,4S)-6-fluoro-1-methyl-3,4-dihydro-1H-isochromen-4-amine
SMILESC[C@H]1OC[C@@H](N)c2cc(F)ccc21
InChIInChI=1S/C10H12FNO/c1-6-8-3-2-7(11)4-9(8)10(12)5-13-6/h2-4,6,10H,5,12H2,1H3/t6-,10-/m1/s1
InChIKeyKAAXPHKOAUJFBY-LHLIQPBNSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-6-fluoro-1-methyl-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of (1R,4S)-6-fluoro-1-methyl-3,4-dihydro-1H-isochromen-4-amine (CID 134221424) is (1R,4S)-6-fluoro-1-methyl-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for (1R,4S)-6-fluoro-1-methyl-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for (1R,4S)-6-fluoro-1-methyl-3,4-dihydro-1H-isochromen-4-amine is C[C@H]1OC[C@@H](N)c2cc(F)ccc21.
What is the InChIKey of (1R,4S)-6-fluoro-1-methyl-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is KAAXPHKOAUJFBY-LHLIQPBNSA-N. The full InChI is InChI=1S/C10H12FNO/c1-6-8-3-2-7(11)4-9(8)10(12)5-13-6/h2-4,6,10H,5,12H2,1H3/t6-,10-/m1/s1.
What are the key properties of (1R,4S)-6-fluoro-1-methyl-3,4-dihydro-1H-isochromen-4-amine?
(1R,4S)-6-fluoro-1-methyl-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 181.21 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-6-fluoro-1-methyl-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 134221424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).