3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol

C16H16FNO2 — CID 81365402

IUPAC3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
SMILESC[C@H](NC1COc2cc(O)ccc21)c1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c1-10(11-3-2-4-12(17)7-11)18-15-9-20-16-8-13(19)5-6-14(15)16/h2-8,10,15,18-19H,9H2,1H3/t10-,15?/m0/s1
InChIKeyPVRKABJUBCSMNA-MYHCZTBNSA-N
MW273.31 g/mol
LogP3.32
Rot. Bonds3

About 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol

3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol (PubChem CID 81365402) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
PubChem CID81365402
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
SMILESC[C@H](NC1COc2cc(O)ccc21)c1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c1-10(11-3-2-4-12(17)7-11)18-15-9-20-16-8-13(19)5-6-14(15)16/h2-8,10,15,18-19H,9H2,1H3/t10-,15?/m0/s1
InChIKeyPVRKABJUBCSMNA-MYHCZTBNSA-N
XLogP3.32
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1S)-1-phenylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
CID 81350810
3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
CID 81364279
3-(1-thiophen-3-ylethylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 62840280
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2,3-dihydro-1-benzofuran-6-ol
CID 79253595
3-[1-(5-methylthiophen-2-yl)ethylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 61473460
3-[1-(2,4-dimethylphenyl)ethylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 60945327
3-(1-pyridin-2-ylethylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 43202630
3-[[(1S)-1-pyridin-2-ylethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
CID 81402485
N-[(1S)-1-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 81364817
4-[1-(2,3-dihydro-1-benzofuran-3-ylamino)ethyl]-3-fluorophenol
CID 107715160
N-[(1R)-1-(3-fluorophenyl)ethyl]-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104524304
3-(1-methylsulfonylpropan-2-ylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 64630825

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol?
The IUPAC name of 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol (CID 81365402) is 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol.
What is the SMILES notation for 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol?
The canonical SMILES for 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol is C[C@H](NC1COc2cc(O)ccc21)c1cccc(F)c1.
What is the InChIKey of 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol?
The InChIKey is PVRKABJUBCSMNA-MYHCZTBNSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-10(11-3-2-4-12(17)7-11)18-15-9-20-16-8-13(19)5-6-14(15)16/h2-8,10,15,18-19H,9H2,1H3/t10-,15?/m0/s1.
What are the key properties of 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol?
3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol has a molecular weight of 273.31 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol is sourced from PubChem (CID 81365402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).