[(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine

C9H16FNO — CID 137446334

IUPAC[(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
SMILESNC[C@@H]1C2CCOC2CC[C@@H]1F
InChIInChI=1S/C9H16FNO/c10-8-1-2-9-6(3-4-12-9)7(8)5-11/h6-9H,1-5,11H2/t6?,7-,8+,9?/m1/s1
InChIKeyJQVZWUKJKGXICM-VOFUFXJISA-N
MW173.23 g/mol
LogP1.10
Rot. Bonds1

About [(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine

[(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine (PubChem CID 137446334) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is [(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine.

Molecular Properties

Compound Name[(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
PubChem CID137446334
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name[(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
SMILESNC[C@@H]1C2CCOC2CC[C@@H]1F
InChIInChI=1S/C9H16FNO/c10-8-1-2-9-6(3-4-12-9)7(8)5-11/h6-9H,1-5,11H2/t6?,7-,8+,9?/m1/s1
InChIKeyJQVZWUKJKGXICM-VOFUFXJISA-N
XLogP1.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine with MolForge

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Related Compounds

rac-2-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]ethan-1-amine hydrochloride
CID 167725173
[3-(Trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
CID 75481880
[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
CID 97308794
[(1R,2R,3S,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
CID 97308795
[(1R,2R,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
CID 98119883
[(1R,2R,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
CID 98119884
1-[3-Methyl-6-(trifluoromethyl)octahydro-1-benzofuran-4-yl]methanamine
CID 112757600
1-[6-(Trifluoromethyl)octahydro-1-benzofuran-4-yl]methanamine
CID 112757601
1-[2-Methyl-6-(trifluoromethyl)octahydro-1-benzofuran-4-yl]methanamine
CID 112757602
1-[2,3-Dimethyl-6-(trifluoromethyl)octahydro-1-benzofuran-4-yl]methanamine
CID 112757603
[(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
CID 124676356
[(1R,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
CID 124707234

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The IUPAC name of [(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine (CID 137446334) is [(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine.
What is the SMILES notation for [(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The canonical SMILES for [(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine is NC[C@@H]1C2CCOC2CC[C@@H]1F.
What is the InChIKey of [(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The InChIKey is JQVZWUKJKGXICM-VOFUFXJISA-N. The full InChI is InChI=1S/C9H16FNO/c10-8-1-2-9-6(3-4-12-9)7(8)5-11/h6-9H,1-5,11H2/t6?,7-,8+,9?/m1/s1.
What are the key properties of [(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
[(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine has a molecular weight of 173.23 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine is sourced from PubChem (CID 137446334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).