(3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride

C10H13ClFNO — CID 134205919

IUPAC(3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
SMILESCl.N[C@H]1c2ccccc2CO[C@H]1CF
InChIInChI=1S/C10H12FNO.ClH/c11-5-9-10(12)8-4-2-1-3-7(8)6-13-9;/h1-4,9-10H,5-6,12H2;1H/t9-,10-;/m0./s1
InChIKeyAJEAFUIUMCMEKI-IYPAPVHQSA-N
MW217.67 g/mol
LogP1.98
Rot. Bonds1

About (3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride

(3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride (PubChem CID 134205919) has the molecular formula C10H13ClFNO and a molecular weight of 217.67 g/mol. Its IUPAC name is (3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
PubChem CID134205919
Molecular FormulaC10H13ClFNO
Molecular Weight217.67 g/mol
Exact Mass217.07
IUPAC Name(3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
SMILESCl.N[C@H]1c2ccccc2CO[C@H]1CF
InChIInChI=1S/C10H12FNO.ClH/c11-5-9-10(12)8-4-2-1-3-7(8)6-13-9;/h1-4,9-10H,5-6,12H2;1H/t9-,10-;/m0./s1
InChIKeyAJEAFUIUMCMEKI-IYPAPVHQSA-N
XLogP1.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.67
LogP ≤ 51.98
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-propan-2-yl-3,4-dihydro-1H-isochromen-4-amine
CID 134205807
1-(2-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 151716486
(1S,2R)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 174048033
4-(1,3-dihydro-2-benzofuran-1-yl)aniline
CID 70600489
1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 14230259
1-(iodomethyl)-1,3-dihydro-2-benzofuran
CID 138756847
(3R,4R)-3,4-diphenyl-3,4-dihydro-1H-isochromene
CID 11119699
(3R,4S)-3-[(dimethylamino)methyl]-3,4-dihydro-1H-isochromen-4-ol
CID 58752436
(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-ol;hydrochloride
CID 122360167
2,3-dihydro-1H-indene-1,2-diamine
CID 10986398
3,4-dimethyl-3,4-dihydro-1H-isochromene
CID 12794873

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The IUPAC name of (3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride (CID 134205919) is (3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride.
What is the SMILES notation for (3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The canonical SMILES for (3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride is Cl.N[C@H]1c2ccccc2CO[C@H]1CF.
What is the InChIKey of (3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The InChIKey is AJEAFUIUMCMEKI-IYPAPVHQSA-N. The full InChI is InChI=1S/C10H12FNO.ClH/c11-5-9-10(12)8-4-2-1-3-7(8)6-13-9;/h1-4,9-10H,5-6,12H2;1H/t9-,10-;/m0./s1.
What are the key properties of (3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
(3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride has a molecular weight of 217.67 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride is sourced from PubChem (CID 134205919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).